5-bromo-3-N-cyclopentylpyridine-2,3-diamine

• ChemBase ID: 71391
• Molecular Formular: C10H14BrN3
• Molecular Mass: 256.14226
• Monoisotopic Mass: 255.03710946
• SMILES: c1(c(ncc(c1)Br)N)NC1CCCC1
• Canonical SMILES: Nc1ncc(cc1NC1CCCC1)Br
• InChI: InChI=1S/C10H14BrN3/c11-7-5-9(10(12)13-6-7)14-8-3-1-2-4-8/h5-6,8,14H,1-4H2,(H2,12,13)
• InChIKey: RYIQTTKYLSTGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-N-cyclopentylpyridine-2,3-diamine
• IUPAC Traditional name: 5-bromo-3-N-cyclopentylpyridine-2,3-diamine
• Synonyms: 5-Bromo-3-N-cyclopentylpyridine-2,3-diamine

Database IDs

• MDL Number: MFCD22383937
• PubChem SID: 162036981
• PubChem CID: 71299222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9107256
• LogD (pH = 7.4): 2.1139517
• Log P: 2.1173375
• Molar Refractivity: 63.1448 cm^3
• Polarizability: 22.988771 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%