3-[(pyridin-2-yl)amino]propanoic acid

• ChemBase ID: 177187
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1cnc(cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ccccn1
• InChI: InChI=1S/C8H10N2O2/c11-8(12)4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,9,10)(H,11,12)
• InChIKey: IDWUSJOEYZAKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(pyridin-2-ylamino)propanoic acid
• Synonyms: 3-(2-Pyridinylamino)propionic Acid; N-2-Pyridinyl-β-alanine; 3-(pyridin-2-ylamino)propanoic acid

Database IDs

• CAS Number: 104961-64-0
• MDL Number: MFCD00956251
• PubChem SID: 164233097
• PubChem CID: 11983472

CALCULATED PROPERTIES

• Acid pKa: 4.1116195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1404884
• LogD (pH = 7.4): -1.9120376
• Log P: -1.105734
• Molar Refractivity: 45.1924 cm^3
• Polarizability: 16.636482 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - P993315

Used in the preparation of Dabigatran etexilate derivatives. Acid form of E925620.