6-(aminomethyl)-2-cyclopropylpyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 247323
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(c(nc(cc1)CN)C1CC1)C(=O)O.Cl
• Canonical SMILES: NCc1ccc(c(n1)C1CC1)C(=O)O.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c11-5-7-3-4-8(10(13)14)9(12-7)6-1-2-6;/h3-4,6H,1-2,5,11H2,(H,13,14);1H
• InChIKey: RMIFHDDWWKSWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-cyclopropylpyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-2-cyclopropylpyridine-3-carboxylic acid hydrochloride
• Synonyms: 6-(aminomethyl)-2-cyclopropylpyridine-3-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164303233
• PubChem CID: 71758198

CALCULATED PROPERTIES

• Acid pKa: 3.6181319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7349638
• LogD (pH = 7.4): -1.7562517
• Log P: -1.7324774
• Molar Refractivity: 51.0992 cm^3
• Polarizability: 19.854687 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -2.676

Product Information

• Purity: 95%