2-amino-4-chloro-N,N-dimethylbenzamide

• ChemBase ID: 256212
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(=O)N(C)C)c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)C(=O)N(C)C
• InChI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)7-4-3-6(10)5-8(7)11/h3-5H,11H2,1-2H3
• InChIKey: UPJKRJFMMWCSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-N,N-dimethylbenzamide
• IUPAC Traditional name: 2-amino-4-chloro-N,N-dimethylbenzamide
• Synonyms: 2-amino-4-chloro-N,N-dimethylbenzamide

Database IDs

• CAS Number: 898541-55-4
• MDL Number: MFCD09730689
• PubChem SID: 164312122
• PubChem CID: 16783962

CALCULATED PROPERTIES

• Acid pKa: 19.494764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6962274
• LogD (pH = 7.4): 1.6963553
• Log P: 1.696357
• Molar Refractivity: 54.435 cm^3
• Polarizability: 19.880424 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%