3-amino-2-methyl-2-(pyridin-4-ylmethyl)propanoic acid dihydrochloride

• ChemBase ID: 242141
• Molecular Formular: C10H16Cl2N2O2
• Molecular Mass: 267.15224
• Monoisotopic Mass: 266.05888312
• SMILES: C(C(=O)O)(Cc1ccncc1)(CN)C.Cl.Cl
• Canonical SMILES: NCC(C(=O)O)(Cc1ccncc1)C.Cl.Cl
• InChI: InChI=1S/C10H14N2O2.2ClH/c1-10(7-11,9(13)14)6-8-2-4-12-5-3-8;;/h2-5H,6-7,11H2,1H3,(H,13,14);2*1H
• InChIKey: UIXYFFZKHHRQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565988
• PubChem SID: 164298051
• PubChem CID: 71756949

CALCULATED PROPERTIES

• Acid pKa: 3.5153043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8337591
• LogD (pH = 7.4): -1.715726
• Log P: -1.7163429
• Molar Refractivity: 52.3174 cm^3
• Polarizability: 20.67762 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.364

Product Information

• Purity: 95%