5-amino-2-chloro-N-methylbenzamide

• ChemBase ID: 123604
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(C(=O)NC)c(ccc(c1)N)Cl
• Canonical SMILES: CNC(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C8H9ClN2O/c1-11-8(12)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: WDZISULUDCXQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-methylbenzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-methylbenzamide
• Synonyms: 5-amino-2-chloro-N-methylbenzamide; 5-Amino-2-chloro-N-methylbenzamide

Database IDs

• CAS Number: 111362-49-3
• MDL Number: MFCD09044637
• PubChem SID: 162217957
• PubChem CID: 16772320

CALCULATED PROPERTIES

• Acid pKa: 13.597844
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82211304
• LogD (pH = 7.4): 0.8226735
• Log P: 0.8226809
• Molar Refractivity: 49.5383 cm^3
• Polarizability: 18.050602 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H9ClN2O

DETAILS

Sigma Aldrich - CBR00400

Other Notes
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