(2R)-Piperidine-2-carboxylic acid--(2R,3R)-2,3-dihydroxybutanedioic acid (2/1)

CAS Number: 15912-30-8

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O[C@H]([C@H](C(O)=O)O)C(O)=O.OC([C@@H]1NCCCC1)=O.OC([C@@H]1NCCCC1)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C6H11NO2.C6H11NO2.C4H6O6

Molecular Weight

150.086

Drug-likeness

2.414

CAS

15912-30-8

InChI key

LZQHGERIBRYLBA-UQTWJBIOSA-N

SMILES

O[C@H]([C@H](C(O)=O)O)C(O)=O.OC([C@@H]1NCCCC1)=O.OC([C@@H]1NCCCC1)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: high

Molecule Information
Related CAS

Property	Value
CAS Number	15912-30-8
Molecule Name	(2R)-Piperidine-2-carboxylic acid--(2R,3R)-2,3-dihydroxybutanedioic acid (2/1)
Molecular Formula	C6H11NO2.C6H11NO2.C4H6O6
SMILES	O[C@H]([C@H](C(O)=O)O)C(O)=O.OC([C@@H]1NCCCC1)=O.OC([C@@H]1NCCCC1)=O
InChI	InChI=1S/2C6H11NO2.C4H6O6/c28-6(9)5-3-1-2-4-7-5;5-1(3(7)8)2(6)4(9)10/h25,7H,1-4H2,(H,8,9);1-2,5-6H,(H,7,8)(H,9,10)/t2*5-;1-,2-/m111/s1
InChI Key	LZQHGERIBRYLBA-UQTWJBIOSA-N
CanonicalSyTyLFy	8eba6d5e54063437
TotalMolweight	408.402
Molecular Weight	150.086
MonoisotopicMass	150.01644
CLogP	-2.7102
CLogS	0.324
H Acceptors	6
H Donors	4
TotalSurfaceArea	99.4
Relative PSA	0.78954
PolarSurfaceArea	115.06
Drug-likeness	2.414
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.6
Molecula Flexibility	0.69879
Molecular Complexity	0.74893
Fragments	3
Non HAtoms	10
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	2
Rotatable Bond	3
Sp3Atoms	6
Symmetricatoms	5
AcidicOxygens	2
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000-41-5	none	none	low	C10H18O	154.252	-9.05	ChemrytIQ
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100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
10-18-2004	none	none	none	C6H8OS2	160.261	-3.1913	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
100008-89-7	none	none	none	C11H10N4O3	246.225	-1.8465	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000289-40-6	none	none	none	C7H4N2Br2S	307.997	-2.2608	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100031-98-9	none	none	high	C12H29O4F3Si4	406.696	-100.78	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
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100-64-1	high	high	none	C6H11NO	113.159	-6.4182	ChemrytIQ
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1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
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100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
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