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

• ChemBase ID: 64829
• Molecular Formular: C9H11BrClNS
• Molecular Mass: 280.61234
• Monoisotopic Mass: 278.94841004
• SMILES: c1(ccc2c(c1)C(CCS2)N)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)CCS2.Cl
• InChI: InChI=1S/C9H10BrNS.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;/h1-2,5,8H,3-4,11H2;1H
• InChIKey: PHXMSFQOCYPAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1170470-60-6
• MDL Number: MFCD09835500
• PubChem SID: 162030568
• PubChem CID: 44118322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6443296
• LogD (pH = 7.4): 0.31931838
• Log P: 2.3404078
• Molar Refractivity: 57.5289 cm^3
• Polarizability: 22.415226 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.517

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%