methyl 2-amino-2-(3-bromophenyl)acetate

• ChemBase ID: 116815
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(C(c1cc(Br)ccc1)N)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)Br)N
• InChI: InChI=1S/C9H10BrNO2/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8H,11H2,1H3
• InChIKey: UMYOROLJNUQQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841010
• PubChem SID: 162102207
• PubChem CID: 45159000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56175107
• LogD (pH = 7.4): 1.6376988
• Log P: 1.7036005
• Molar Refractivity: 52.7532 cm^3
• Polarizability: 20.976599 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.887

Product Information

• Purity: 95+%
• Salt Data: HCl