2-[methyl(pyridin-2-yl)amino]acetic acid hydrochloride

• ChemBase ID: 293258
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: O=C(O)CN(C)c1ncccc1.Cl
• Canonical SMILES: OC(=O)CN(c1ccccn1)C.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-10(6-8(11)12)7-4-2-3-5-9-7;/h2-5H,6H2,1H3,(H,11,12);1H
• InChIKey: KIAXFKVLXILFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-2-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [methyl(pyridin-2-yl)amino]acetic acid hydrochloride
• Synonyms: 2-(Methyl(pyridin-2-yl)amino)acetic acid hydrochloride

Database IDs

• CAS Number: 1588441-08-0
• PubChem SID: 180678789
• PubChem CID: 71627035

CALCULATED PROPERTIES

• Acid pKa: 3.777749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7673672
• LogD (pH = 7.4): -1.6399059
• Log P: -0.73158
• Molar Refractivity: 44.7278 cm^3
• Polarizability: 16.635637 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%