3-amino-4-chloro-N,N-dimethylbenzamide

• ChemBase ID: 256109
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(c1cc(c(cc1)Cl)N)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)6-3-4-7(10)8(11)5-6/h3-5H,11H2,1-2H3
• InChIKey: NMXZBISDUNEGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-amino-4-chloro-N,N-dimethylbenzamide
• Synonyms: 3-amino-4-chloro-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD09732653
• PubChem SID: 164312019
• PubChem CID: 16785917

CALCULATED PROPERTIES

• Acid pKa: 19.93732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0462722
• LogD (pH = 7.4): 1.0463558
• Log P: 1.0463569
• Molar Refractivity: 54.435 cm^3
• Polarizability: 19.881718 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%