4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride

• ChemBase ID: 64830
• Molecular Formular: C9H11BrClNO2S
• Molecular Mass: 312.61114
• Monoisotopic Mass: 310.93823928
• SMILES: c1(ccc2c(c1)C(CCS2(=O)=O)N)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)C(N)CCS2(=O)=O.Cl
• InChI: InChI=1S/C9H10BrNO2S.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13;/h1-2,5,8H,3-4,11H2;1H
• InChIKey: WJWWQTOZSPMWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride; 4-amino-6-bromo-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione hydrochloride
• IUPAC Traditional name: 4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride; 4-amino-6-bromo-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1-dione hydrochloride
• Synonyms: 6-Bromo-3,4-dihydro-2H-S,S-dioxo-thiochromen-4-amine hydrochloride; 4-Amino-6-bromothiochroman 1,1-dioxide hydrochloride; 4-amino-6-bromo-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1-dione hydrochloride

Database IDs

• CAS Number: 1172986-17-2
• MDL Number: MFCD11616744
• PubChem SID: 162030569
• PubChem CID: 44118323

CALCULATED PROPERTIES

• Acid pKa: 19.312662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8285435
• LogD (pH = 7.4): -0.19224459
• Log P: 0.8084665
• Molar Refractivity: 58.6414 cm^3
• Polarizability: 23.651258 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.387

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 95%; 96%