methyl (2R)-2-amino-3-(pyridin-3-yl)propanoate dihydrochloride

• ChemBase ID: 797034
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: Cl.Cl.N[C@H](Cc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1cccnc1)N.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c1-13-9(12)8(10)5-7-3-2-4-11-6-7;;/h2-4,6,8H,5,10H2,1H3;2*1H/t8-;;/m1../s1
• InChIKey: XNSHHLGNMODFNC-YCBDHFTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-(pyridin-3-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-(pyridin-3-yl)propanoate dihydrochloride
• Synonyms: 3-(3-Pyridyl)-D-alanine Methyl ester dihydrochloride

Database IDs

• CAS Number: 197088-84-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3960843
• LogD (pH = 7.4): -0.111562684
• Log P: 0.005836682
• Molar Refractivity: 47.7285 cm^3
• Polarizability: 19.08989 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%