methyl 3-amino-2-(pyridin-4-ylmethyl)propanoate dihydrochloride

• ChemBase ID: 271929
• Molecular Formular: C10H16Cl2N2O2
• Molecular Mass: 267.15224
• Monoisotopic Mass: 266.05888312
• SMILES: C(C(=O)OC)(Cc1ccncc1)CN.Cl.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1ccncc1.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c1-14-10(13)9(7-11)6-8-2-4-12-5-3-8;;/h2-5,9H,6-7,11H2,1H3;2*1H
• InChIKey: MCRBGSPOROORBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(pyridin-4-ylmethyl)propanoate dihydrochloride
• IUPAC Traditional name: methyl 3-amino-2-(pyridin-4-ylmethyl)propanoate dihydrochloride
• Synonyms: methyl 3-amino-2-(pyridin-4-ylmethyl)propanoate dihydrochloride

Database IDs

• MDL Number: MFCD18089458
• PubChem SID: 164327839
• PubChem CID: 50988378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.914381
• LogD (pH = 7.4): -1.5878536
• Log P: 0.13911772
• Molar Refractivity: 52.5855 cm^3
• Polarizability: 20.928112 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.019

Product Information

• Purity: 95%