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Alchem Nicotine Lactate popup

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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

Nicotine Lactate

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 Formula	C₁₃H₂₀N₂O₃
Molecular Weight	252.31 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	252.14739250 g/mol
Monoisotopic Mass	252.14739250 g/mol
Topological Polar Surface Area	73.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2