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

• ChemBase ID: 14035
• Molecular Formular: C13H14N2S
• Molecular Mass: 230.32866
• Monoisotopic Mass: 230.08776946
• SMILES: c12c(CCC(C1)c1ccccc1)nc(s2)N
• Canonical SMILES: Nc1nc2c(s1)CC(CC2)c1ccccc1
• InChI: InChI=1S/C13H14N2S/c14-13-15-11-7-6-10(8-12(11)16-13)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,15)
• InChIKey: ULKFNJBNISYXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• Synonyms: 6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine; 2-Amino-4,5,6,7-tetrahydro-6-phenylbenzothiazole

Database IDs

• MDL Number: MFCD01366561
• PubChem SID: 160977342
• PubChem CID: 648057

CALCULATED PROPERTIES

• Acid pKa: 17.741922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1774254
• LogD (pH = 7.4): 3.3637688
• Log P: 3.3667953
• Molar Refractivity: 67.0802 cm^3
• Polarizability: 25.219833 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.209

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%