5-amino-2-chloro-N,N-dimethylbenzamide

• ChemBase ID: 257072
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)N)Cl
• Canonical SMILES: CN(C(=O)c1cc(N)ccc1Cl)C
• InChI: InChI=1S/C9H11ClN2O/c1-12(2)9(13)7-5-6(11)3-4-8(7)10/h3-5H,11H2,1-2H3
• InChIKey: ILLLGMRFFXTLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N,N-dimethylbenzamide
• IUPAC Traditional name: 5-amino-2-chloro-N,N-dimethylbenzamide
• Synonyms: 5-amino-2-chloro-N,N-dimethylbenzamide

Database IDs

• CAS Number: 946691-01-6
• MDL Number: MFCD09741200
• PubChem SID: 164312982
• PubChem CID: 16794370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0457377
• LogD (pH = 7.4): 1.0463492
• Log P: 1.0463569
• Molar Refractivity: 54.435 cm^3
• Polarizability: 19.881327 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.63

Product Information

• Purity: 95%