2-(6-aminopyridin-3-yl)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 246166
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(C(=O)O)(c1cnc(N)cc1)(C)C.Cl
• Canonical SMILES: Nc1ccc(cn1)C(C(=O)O)(C)C.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-9(2,8(12)13)6-3-4-7(10)11-5-6;/h3-5H,1-2H3,(H2,10,11)(H,12,13);1H
• InChIKey: KFZNCYMCMYJANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-(6-aminopyridin-3-yl)-2-methylpropanoic acid hydrochloride
• Synonyms: 2-(6-aminopyridin-3-yl)-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22741798
• PubChem SID: 164302076
• PubChem CID: 67130849

CALCULATED PROPERTIES

• Acid pKa: 3.9385622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4309654
• LogD (pH = 7.4): -1.2331693
• Log P: -0.39789647
• Molar Refractivity: 49.2981 cm^3
• Polarizability: 18.464384 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.298

Product Information

• Purity: 95%