methyl 2-(3-bromophenyl)-2-(methylamino)acetate hydrochloride

• ChemBase ID: 245421
• Molecular Formular: C10H13BrClNO2
• Molecular Mass: 294.57272
• Monoisotopic Mass: 292.98181834
• SMILES: C(=O)(C(c1cc(Br)ccc1)NC)OC.Cl
• Canonical SMILES: CNC(c1cccc(c1)Br)C(=O)OC.Cl
• InChI: InChI=1S/C10H12BrNO2.ClH/c1-12-9(10(13)14-2)7-4-3-5-8(11)6-7;/h3-6,9,12H,1-2H3;1H
• InChIKey: VRTCIUWLWNDQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-bromophenyl)-2-(methylamino)acetate hydrochloride
• IUPAC Traditional name: methyl 2-(3-bromophenyl)-2-(methylamino)acetate hydrochloride
• Synonyms: methyl 2-(3-bromophenyl)-2-(methylamino)acetate hydrochloride

Database IDs

• MDL Number: MFCD23144061
• PubChem SID: 164301331
• PubChem CID: 71757708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6856128
• LogD (pH = 7.4): 2.1263213
• Log P: 2.1361809
• Molar Refractivity: 57.5278 cm^3
• Polarizability: 22.791063 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.164

Product Information

• Purity: 95%