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

• ChemBase ID: 64623
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: c12c(CSCC1N)cccc2.Cl
• Canonical SMILES: NC1CSCc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NS.ClH/c10-9-6-11-5-7-3-1-2-4-8(7)9;/h1-4,9H,5-6,10H2;1H
• InChIKey: NZDWPPWVNMWXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzothiopyran-4-amine hydrochloride
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzothiopyran-4-amine hydrochloride
• Synonyms: 3,4-dihydro-1H-2-benzothiopyran-4-amine hydrochloride; 3,4-Dihydro-1H-isothiochromen-4-amine hydrochloride

Database IDs

• CAS Number: 123470-16-6
• MDL Number: MFCD09999254
• PubChem SID: 162030362
• PubChem CID: 21737080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3614177
• LogD (pH = 7.4): -0.2478584
• Log P: 1.5985998
• Molar Refractivity: 49.9313 cm^3
• Polarizability: 19.735355 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 1.339

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%