6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride

• ChemBase ID: 13458
• Molecular Formular: C8H13ClN2S
• Molecular Mass: 204.72022
• Monoisotopic Mass: 204.04879711
• SMILES: C1C(Cc2c(C1)nc(s2)N)C.Cl
• Canonical SMILES: CC1CCc2c(C1)sc(n2)N.Cl
• InChI: InChI=1S/C8H12N2S.ClH/c1-5-2-3-6-7(4-5)11-8(9)10-6;/h5H,2-4H2,1H3,(H2,9,10);1H
• InChIKey: MVNMNJDPBVMPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride
• IUPAC Traditional name: 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride
• Synonyms: 6-Methyl-4,5,6,7-tetrahydro-benzothiazol-2-ylamine hydrochloride; 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine hydrochloride

Database IDs

• CAS Number: 7496-50-6
• MDL Number: MFCD06739293
• PubChem SID: 160976765
• PubChem CID: 2760075

CALCULATED PROPERTIES

• Acid pKa: 17.77053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0362167
• LogD (pH = 7.4): 2.2298157
• Log P: 2.2329912
• Molar Refractivity: 46.9852 cm^3
• Polarizability: 17.558817 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 2.32

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl