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2D Structure
Also known as: 8xas3gpb3t, 14474-00-1, Lactic acid, compound with (s)-3-(1-methylpyrrolidin-2-yl)pyridine(1:1), Einecs 238-468-5, Unii-8xas3gpb3t, Schembl607690
Molecular Formula
C13H20N2O3
Molecular Weight
252.31  g/mol
InChI Key
VWTHFJXLFGINSW-PPHPATTJSA-N
FDA UNII
8XAS3GPB3T

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-hydroxypropanoic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
2.1.2 InChI
InChI=1S/C10H14N2.C3H6O3/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-2(4)3(5)6/h2,4,6,8,10H,3,5,7H2,1H3;2,4H,1H3,(H,5,6)/t10-;/m0./s1
2.1.3 InChI Key
VWTHFJXLFGINSW-PPHPATTJSA-N
2.1.4 Canonical SMILES
CC(C(=O)O)O.CN1CCCC1C2=CN=CC=C2
2.1.5 Isomeric SMILES
CC(C(=O)O)O.CN1CCC[C@H]1C2=CN=CC=C2
2.2 Other Identifiers
2.2.1 UNII
8XAS3GPB3T
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 8xas3gpb3t

2. 14474-00-1

3. Lactic Acid, Compound With (s)-3-(1-methylpyrrolidin-2-yl)pyridine(1:1)

4. Einecs 238-468-5

5. Unii-8xas3gpb3t

6. Schembl607690

7. Dtxsid80932395

8. Lactic Acid, Compd. With Nicotine

9. 2-hydroxypropanoic Acid--3-(1-methylpyrrolidin-2-yl)pyridine (1/1)

10. 15197-02-1

11. Propanoic Acid, 2-hydroxy-, Compd. With 3-((2s)-1-methyl-2-pyrrolidinyl)pyridine (1:1)

2.4 Create Date
2009-08-20
3 Chemical and Physical Properties
Molecular Weight 252.31 g/mol
Molecular Formula C13H20N2O3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass252.14739250 g/mol
Monoisotopic Mass252.14739250 g/mol
Topological Polar Surface Area73.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity206
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2