2-[(pyridin-4-yl)amino]acetic acid hydrochloride

• ChemBase ID: 24782
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: C(=O)(CNc1ccncc1)O.Cl
• Canonical SMILES: OC(=O)CNc1ccncc1.Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c10-7(11)5-9-6-1-3-8-4-2-6;/h1-4H,5H2,(H,8,9)(H,10,11);1H
• InChIKey: XRAAFIOLROVVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-4-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: (pyridin-4-ylamino)acetic acid hydrochloride
• Synonyms: (Pyridin-4-ylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17168375
• PubChem SID: 160988089
• PubChem CID: 53407486

CALCULATED PROPERTIES

• Acid pKa: 3.608268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5047716
• LogD (pH = 7.4): -1.523759
• Log P: -1.5077913
• Molar Refractivity: 40.1795 cm^3
• Polarizability: 14.803386 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false