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

• ChemBase ID: 260235
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: c1(NC2CC2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1NC1CC1)Cl
• InChI: InChI=1S/C9H11ClN2/c10-7-2-1-3-8(11)9(7)12-6-4-5-6/h1-3,6,12H,4-5,11H2
• InChIKey: GBKUNNPKDPXREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-N-cyclopropylbenzene-1,2-diamine
• IUPAC Traditional name: 6-chloro-1-N-cyclopropylbenzene-1,2-diamine
• Synonyms: 6-chloro-1-N-cyclopropylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD10691312
• PubChem SID: 164316145
• PubChem CID: 33788639

CALCULATED PROPERTIES

• Acid pKa: 18.857533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6738656
• LogD (pH = 7.4): 1.6865431
• Log P: 1.6867073
• Molar Refractivity: 52.9682 cm^3
• Polarizability: 19.273096 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%