4-chloro-1-N-cyclopropylbenzene-1,2-diamine

• ChemBase ID: 260223
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: N(c1c(cc(cc1)Cl)N)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)N)NC1CC1
• InChI: InChI=1S/C9H11ClN2/c10-6-1-4-9(8(11)5-6)12-7-2-3-7/h1,4-5,7,12H,2-3,11H2
• InChIKey: QELFMJJQKBPITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-N-cyclopropylbenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1-N-cyclopropylbenzene-1,2-diamine
• Synonyms: 4-chloro-1-N-cyclopropylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD10689533
• PubChem SID: 164316133
• PubChem CID: 33788637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6318886
• LogD (pH = 7.4): 1.685972
• Log P: 1.6867073
• Molar Refractivity: 52.9682 cm^3
• Polarizability: 19.257957 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%