6-bromo-3,4-dihydro-1H-2-benzothiopyran-4-amine hydrochloride

• ChemBase ID: 64896
• Molecular Formular: C9H11BrClNS
• Molecular Mass: 280.61234
• Monoisotopic Mass: 278.94841004
• SMILES: c1(ccc2c(c1)C(CSC2)N)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)CSC2.Cl
• InChI: InChI=1S/C9H10BrNS.ClH/c10-7-2-1-6-4-12-5-9(11)8(6)3-7;/h1-3,9H,4-5,11H2;1H
• InChIKey: DGKABSFHNFBVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-1H-2-benzothiopyran-4-amine hydrochloride
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-2-benzothiopyran-4-amine hydrochloride
• Synonyms: 6-Bromo-3,4-dihydro-2H-isothiochromen-4-amine hydrochloride; 6-Bromoisothiochroman-4-amine hydrochloride

Database IDs

• CAS Number: 1187830-57-4
• MDL Number: MFCD09878672
• PubChem SID: 162030635
• PubChem CID: 44630660

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57907414
• LogD (pH = 7.4): 0.5960093
• Log P: 2.3673525
• Molar Refractivity: 57.5541 cm^3
• Polarizability: 22.430124 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%