methyl 5-(aminomethyl)pyridine-2-carboxylate

• ChemBase ID: 282547
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1c(C(=O)OC)ccc(c1)CN
• Canonical SMILES: COC(=O)c1ccc(cn1)CN
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)7-3-2-6(4-9)5-10-7/h2-3,5H,4,9H2,1H3
• InChIKey: JNHVMTSSEFMSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(aminomethyl)pyridine-2-carboxylate
• Synonyms: methyl 5-(aminomethyl)pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD11848112
• PubChem SID: 180668078
• PubChem CID: 50989142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8403885
• LogD (pH = 7.4): -1.5444145
• Log P: 0.070669115
• Molar Refractivity: 44.0278 cm^3
• Polarizability: 17.231264 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.681

Product Information

• Purity: 95%