3-N-cyclopentylpyridine-2,3-diamine

• ChemBase ID: 71305
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: c1(c(NC2CCCC2)cccn1)N
• Canonical SMILES: Nc1ncccc1NC1CCCC1
• InChI: InChI=1S/C10H15N3/c11-10-9(6-3-7-12-10)13-8-4-1-2-5-8/h3,6-8,13H,1-2,4-5H2,(H2,11,12)
• InChIKey: IILMFGIHAQLZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-cyclopentylpyridine-2,3-diamine
• IUPAC Traditional name: 3-N-cyclopentylpyridine-2,3-diamine
• Synonyms: 3-N-Cyclopentylpyridine-2,3-diamine

Database IDs

• CAS Number: 1286273-74-2
• MDL Number: MFCD20688650
• PubChem SID: 162036895
• PubChem CID: 66545140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.056471597
• LogD (pH = 7.4): 1.14303
• Log P: 1.348585
• Molar Refractivity: 55.522 cm^3
• Polarizability: 20.188347 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 84 °C; 81-84°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%