5-chloro-1-ethyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 246457
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: c1(nc2c(n1CC)ccc(c2)Cl)N
• Canonical SMILES: CCn1c(N)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C9H10ClN3/c1-2-13-8-4-3-6(10)5-7(8)12-9(13)11/h3-5H,2H2,1H3,(H2,11,12)
• InChIKey: IENZKHQOAZUDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-ethyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-chloro-1-ethyl-1,3-benzodiazol-2-amine
• Synonyms: 5-chloro-1-ethyl-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD12111035
• PubChem SID: 164302367
• PubChem CID: 43659345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.930991
• LogD (pH = 7.4): 1.8396518
• Log P: 2.2993567
• Molar Refractivity: 53.5923 cm^3
• Polarizability: 21.242619 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%