methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride

• ChemBase ID: 43960
• Molecular Formular: C9H10Cl3NO2
• Molecular Mass: 270.5402
• Monoisotopic Mass: 268.97771161
• SMILES: c1(C(C(=O)OC)N)ccc(c(c1)Cl)Cl.Cl
• Canonical SMILES: COC(=O)C(c1ccc(c(c1)Cl)Cl)N.Cl
• InChI: InChI=1S/C9H9Cl2NO2.ClH/c1-14-9(13)8(12)5-2-3-6(10)7(11)4-5;/h2-4,8H,12H2,1H3;1H
• InChIKey: SRIJGMLHUNVNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(3,4-dichlorophenyl)acetate hydrochloride
• Synonyms: Methyl amino(3,4-dichlorophenyl)acetate hydrochloride; 3,4-Dichloro-DL-phenylglycine methyl ester hydrochloride; Methyl amino(3,4-dichlorophenyl)acetate hydrochloride; 3,4-Dichloro-alpha-(methoxycarbonyl)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD04115512
• PubChem SID: 162048723
• PubChem CID: 24213861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0542397
• LogD (pH = 7.4): 2.0847743
• Log P: 2.1429372
• Molar Refractivity: 54.74 cm^3
• Polarizability: 21.978607 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%