CAS 639807-18-4

1 2D Structure

CAS 639807-18-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(cyclopropylamino)pyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C9H10N2O2/c12-9(13)7-2-1-5-10-8(7)11-6-3-4-6/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)

2.1.3 InChI Key

QVDNJGOBMXAPSJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1NC2=C(C=CC=N2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 639807-18-4

2. 2-cyclopropylaminonicotinic Acid

3. 2-(cyclopropylamino)pyridine-3-carboxylic Acid

4. Schembl4530207

5. 2-(cyclopropylamino)nicotinicacid

6. Dtxsid60434463

7. Mfcd11106728

8. Zinc19769990

9. Akos000214500

10. Sb52506

11. Ds-18954

12. Cs-0157013

13. C75999

14. 2-(cyclopropylamino)-3-pyridine Carboxylic Acid

15. A923096

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀N₂O₂
Molecular Weight	178.19 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	178.074227566 g/mol
Monoisotopic Mass	178.074227566 g/mol
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	204
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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