2-[(pyridin-2-ylmethyl)amino]acetic acid dihydrochloride

• ChemBase ID: 265901
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: C(=O)(O)CNCc1ncccc1.Cl.Cl
• Canonical SMILES: OC(=O)CNCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c11-8(12)6-9-5-7-3-1-2-4-10-7;;/h1-4,9H,5-6H2,(H,11,12);2*1H
• InChIKey: YQMDWTPZWDESRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)amino]acetic acid dihydrochloride
• IUPAC Traditional name: [(pyridin-2-ylmethyl)amino]acetic acid dihydrochloride
• Synonyms: 2-[(pyridin-2-ylmethyl)amino]acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD15209558
• PubChem SID: 164321811
• PubChem CID: 17901861

CALCULATED PROPERTIES

• Acid pKa: 1.3633128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5962198
• LogD (pH = 7.4): -2.624119
• Log P: -2.5964904
• Molar Refractivity: 42.7115 cm^3
• Polarizability: 17.00534 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -3.053

Product Information

• Purity: 95%