(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine

• ChemBase ID: 124494
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c12c(cc(cc1CN)Br)COCO2
• Canonical SMILES: NCc1cc(Br)cc2c1OCOC2
• InChI: InChI=1S/C9H10BrNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2
• InChIKey: KEKPVEVBDTYPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine
• IUPAC Traditional name: (6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine
• Synonyms: (6-bromo-4H-benzo[d][1,3]dioxin-8-yl)methanamine

Database IDs

• PubChem SID: 162218847
• PubChem CID: 20983251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3245319
• LogD (pH = 7.4): 0.108255945
• Log P: 1.5244484
• Molar Refractivity: 53.025 cm^3
• Polarizability: 20.856426 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds