methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride

• ChemBase ID: 67863
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(cc(ccn1)C(=O)OC)CN.Cl
• Canonical SMILES: COC(=O)c1ccnc(c1)CN.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-8(11)6-2-3-10-7(4-6)5-9;/h2-4H,5,9H2,1H3;1H
• InChIKey: YYGVAWOBVTZCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride
• Synonyms: Methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 1072438-54-0
• MDL Number: MFCD09878665
• PubChem SID: 162033598
• PubChem CID: 44630654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.664456
• LogD (pH = 7.4): -1.025112
• Log P: -0.03370932
• Molar Refractivity: 43.8776 cm^3
• Polarizability: 17.226246 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%