methyl 3-amino-3-(3-bromophenyl)propanoate hydrochloride

• ChemBase ID: 262900
• Molecular Formular: C10H13BrClNO2
• Molecular Mass: 294.57272
• Monoisotopic Mass: 292.98181834
• SMILES: C(C(=O)OC)C(c1cc(Br)ccc1)N.Cl
• Canonical SMILES: COC(=O)CC(c1cccc(c1)Br)N.Cl
• InChI: InChI=1S/C10H12BrNO2.ClH/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7;/h2-5,9H,6,12H2,1H3;1H
• InChIKey: PKCPLSGPTCTEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(3-bromophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(3-bromophenyl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-(3-bromophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD13195917
• PubChem SID: 164318810
• PubChem CID: 45792194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0380782
• LogD (pH = 7.4): 0.43052047
• Log P: 1.788424
• Molar Refractivity: 57.3775 cm^3
• Polarizability: 22.79235 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%