4-[(pyridin-2-ylmethyl)amino]butanoic acid

• ChemBase ID: 263799
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(O)CCCNCc1ncccc1
• Canonical SMILES: OC(=O)CCCNCc1ccccn1
• InChI: InChI=1S/C10H14N2O2/c13-10(14)5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8H2,(H,13,14)
• InChIKey: VYCZSKNBDUENMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-2-ylmethyl)amino]butanoic acid
• IUPAC Traditional name: 4-[(pyridin-2-ylmethyl)amino]butanoic acid
• Synonyms: 4-[(pyridin-2-ylmethyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD08443001
• PubChem SID: 164319709
• PubChem CID: 16769774

CALCULATED PROPERTIES

• Acid pKa: 3.8724093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0793223
• LogD (pH = 7.4): -2.0874124
• Log P: -2.073986
• Molar Refractivity: 52.1659 cm^3
• Polarizability: 20.676771 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): -2.064

Product Information

• Purity: 95%