{Dimethyl[(~2~H_3_)methyl]azaniumyl}acetate--hydrogen chloride (1/1)

CAS Number: 1219349-47-9

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[2H]C([2H])([2H])[N+](C)(C)CC([O-])=O.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.C5H8NO2D3

Molecular Weight

120.166

Drug-likeness

-1.3043

CAS

1219349-47-9

InChI key

HOPSCVCBEOCPJZ-NIIDSAIPSA-N

SMILES

[2H]C([2H])([2H])[N+](C)(C)CC([O-])=O.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	1219349-47-9
Molecule Name	{Dimethyl[(~2~H_3_)methyl]azaniumyl}acetate--hydrogen chloride (1/1)
Molecular Formula	HCl.C5H8NO2D3
SMILES	[2H]C([2H])([2H])[N+](C)(C)CC([O-])=O.Cl
InChI	InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H/i1D3;
InChI Key	HOPSCVCBEOCPJZ-NIIDSAIPSA-N
CanonicalSyTyLFy	33ae48c6c7f55f08
TotalMolweight	156.627
Molecular Weight	120.166
MonoisotopicMass	120.097504
CLogP	-6.0194
CLogS	0.683
H Acceptors	3
TotalSurfaceArea	95.2
Relative PSA	0.20693
PolarSurfaceArea	40.13
Drug-likeness	-1.3043
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium; unwanted atom
Shape Index	0.54545
Molecula Flexibility	0.76822
Molecular Complexity	0.51299
Fragments	2
Non HAtoms	11
NonCHAtoms	6
Electronegative Atoms	3
Rotatable Bond	3
Sp3Atoms	6
Symmetricatoms	3
Amines	1
AlkylAmines	1
AcidicOxygens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
1000269-65-7	none	none	none	C12H19N3	205.304	0.25629	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-13-0	none	none	low	C8H7NO2	149.149	-10.212	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
100001-06-7	none	none	none	I.C20H28NO	298.448	-2.3411	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706	ChemrytIQ
1000018-50-7	none	none	none	C13H16N2O4	264.28	-7.3568	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000171-05-0	none	none	none	C27H37O3P	440.562	-24.592	ChemrytIQ
017257-81-7	none	none	none	C6H10O2	114.143	0.9106	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100-89-0	none	none	low	C18H36O6B2	370.1	-16.157	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-34-5	none	none	none	Cl.C6H5N2	105.12	-4.365	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
1000339-24-1	none	none	none	C7H4NOF	137.113	-7.3916	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000198-76-4	none	none	none	C11H12NF3	215.217	-5.8988	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100-54-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
1000339-45-6	none	none	high	C8H14O2F2	180.193	-28.199	ChemrytIQ
100007-54-3	none	none	none	C28H30O13	574.533	-1.9839	ChemrytIQ
100-68-5	none	none	none	C7H8S	124.207	-1.735	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000018-10-9	none	none	none	C7H8N2OBr2	295.962	-5.2121	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
10002-37-6	none	none	none	C9H16N2O	168.239	-3.8085	ChemrytIQ