8-bromo-N,2,2-trimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 242642
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: c12c(C(CC(O1)(C)C)NC)cccc2Br.Cl
• Canonical SMILES: CNC1CC(C)(C)Oc2c1cccc2Br.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c1-12(2)7-10(14-3)8-5-4-6-9(13)11(8)15-12;/h4-6,10,14H,7H2,1-3H3;1H
• InChIKey: ICRLRBIYJHBJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-N,2,2-trimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-bromo-N,2,2-trimethyl-3,4-dihydro-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-bromo-N,2,2-trimethyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22566075
• PubChem SID: 164298552
• PubChem CID: 71757057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29425672
• LogD (pH = 7.4): 1.0977111
• Log P: 2.7880297
• Molar Refractivity: 65.0156 cm^3
• Polarizability: 25.57751 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.415

Product Information

• Purity: 95%