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

• ChemBase ID: 266732
• Molecular Formular: C10H16N2S
• Molecular Mass: 196.31244
• Monoisotopic Mass: 196.10341952
• SMILES: n1c(sc2c1CCC(C2)CCC)N
• Canonical SMILES: CCCC1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H16N2S/c1-2-3-7-4-5-8-9(6-7)13-10(11)12-8/h7H,2-6H2,1H3,(H2,11,12)
• InChIKey: JBMJUFXLQKSCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12767516
• PubChem SID: 164322642
• PubChem CID: 11820020

CALCULATED PROPERTIES

• Acid pKa: 17.768337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9258738
• LogD (pH = 7.4): 3.1189635
• Log P: 3.1221287
• Molar Refractivity: 56.1872 cm^3
• Polarizability: 21.232449 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.378

Product Information

• Purity: 95%