1-(1,3-benzothiazol-2-yl)propan-2-amine dihydrochloride

• ChemBase ID: 237320
• Molecular Formular: C10H14Cl2N2S
• Molecular Mass: 265.20256
• Monoisotopic Mass: 264.02547482
• SMILES: c1(nc2c(s1)cccc2)CC(N)C.Cl.Cl
• Canonical SMILES: CC(Cc1nc2c(s1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C10H12N2S.2ClH/c1-7(11)6-10-12-8-4-2-3-5-9(8)13-10;;/h2-5,7H,6,11H2,1H3;2*1H
• InChIKey: YOMGIENJBDTFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)propan-2-amine dihydrochloride
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)propan-2-amine dihydrochloride
• Synonyms: 1-(1,3-benzothiazol-2-yl)propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD22369931
• PubChem SID: 164293230
• PubChem CID: 71755908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0329592
• LogD (pH = 7.4): -0.19139192
• Log P: 1.9659944
• Molar Refractivity: 54.0473 cm^3
• Polarizability: 22.612469 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.68

Product Information

• Purity: 95%