5-bromo-N-(oxolan-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 49720
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: n1c(NCC2OCCC2)ccc(c1)Br
• Canonical SMILES: Brc1ccc(nc1)NCC1CCCO1
• InChI: InChI=1S/C10H13BrN2O/c11-8-3-4-10(12-6-8)13-7-9-2-1-5-14-9/h3-4,6,9H,1-2,5,7H2,(H,12,13)
• InChIKey: RKRQNTUWXYRVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(oxolan-2-ylmethyl)pyridin-2-amine
• Synonyms: 5-Bromo-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD11119351
• PubChem SID: 162054483
• PubChem CID: 43100931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9300553
• LogD (pH = 7.4): 2.0090373
• Log P: 2.0101507
• Molar Refractivity: 60.2859 cm^3
• Polarizability: 22.575365 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false