6-bromo-N-(3-methoxypropyl)pyridin-2-amine

• ChemBase ID: 797015
• Molecular Formular: C9H13BrN2O
• Molecular Mass: 245.11632
• Monoisotopic Mass: 244.02112505
• SMILES: n1c(cccc1Br)NCCCOC
• Canonical SMILES: COCCCNc1cccc(n1)Br
• InChI: InChI=1S/C9H13BrN2O/c1-13-7-3-6-11-9-5-2-4-8(10)12-9/h2,4-5H,3,6-7H2,1H3,(H,11,12)
• InChIKey: UDZRXVMMKXMTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-N-(3-methoxypropyl)pyridin-2-amine
• IUPAC Traditional name: 6-bromo-N-(3-methoxypropyl)pyridin-2-amine
• Synonyms: 6-BroMo-N-(3-Methoxypropyl)pyridin-2-aMine

Database IDs

• CAS Number: 92623-83-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8086249
• LogD (pH = 7.4): 1.8100498
• Log P: 1.8100679
• Molar Refractivity: 58.7823 cm^3
• Polarizability: 21.509947 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%