2-[(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride

• ChemBase ID: 256516
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: C(=O)(O)CNCc1cnccc1.Cl.Cl
• Canonical SMILES: OC(=O)CNCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c11-8(12)6-10-5-7-2-1-3-9-4-7;;/h1-4,10H,5-6H2,(H,11,12);2*1H
• InChIKey: SJHZVIDCEUGUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride
• IUPAC Traditional name: [(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride
• Synonyms: [(pyridin-3-ylmethyl)amino]acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD10686912
• PubChem SID: 164312426
• PubChem CID: 17901918

CALCULATED PROPERTIES

• Acid pKa: 1.3975667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6811087
• LogD (pH = 7.4): -2.6841161
• Log P: -2.6799593
• Molar Refractivity: 43.2337 cm^3
• Polarizability: 17.004532 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -3.053

Product Information

• Purity: 95%