4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine dihydrochloride

• ChemBase ID: 268712
• Molecular Formular: C8H14Cl2N2S
• Molecular Mass: 241.18116
• Monoisotopic Mass: 240.02547482
• SMILES: n1c2c(sc1CN)CCCC2.Cl.Cl
• Canonical SMILES: NCc1nc2c(s1)CCCC2.Cl.Cl
• InChI: InChI=1S/C8H12N2S.2ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;;/h1-5,9H2;2*1H
• InChIKey: LTLFMUVSNFZYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine dihydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine dihydrochloride
• Synonyms: 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine dihydrochloride

Database IDs

• MDL Number: MFCD08689810
• PubChem SID: 164324622
• PubChem CID: 47000654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1766919
• LogD (pH = 7.4): 0.5108177
• Log P: 1.2895831
• Molar Refractivity: 46.0633 cm^3
• Polarizability: 17.945114 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%