3-N-cyclohexylpyridine-2,3-diamine

• ChemBase ID: 65967
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c1(c(NC2CCCCC2)cccn1)N
• Canonical SMILES: Nc1ncccc1NC1CCCCC1
• InChI: InChI=1S/C11H17N3/c12-11-10(7-4-8-13-11)14-9-5-2-1-3-6-9/h4,7-9,14H,1-3,5-6H2,(H2,12,13)
• InChIKey: CLWPVXLYGATKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-cyclohexylpyridine-2,3-diamine
• IUPAC Traditional name: 3-N-cyclohexylpyridine-2,3-diamine
• Synonyms: 3-N-Cyclohexylpyridine-2,3-diamine

Database IDs

• CAS Number: 1286273-78-6
• MDL Number: MFCD20688652
• PubChem SID: 162031706
• PubChem CID: 59587824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5010402
• LogD (pH = 7.4): 1.5875987
• Log P: 1.7931536
• Molar Refractivity: 60.123 cm^3
• Polarizability: 22.031841 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 187 °C; 183-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%