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

• ChemBase ID: 256681
• Molecular Formular: C10H14Cl2N2S
• Molecular Mass: 265.20256
• Monoisotopic Mass: 264.02547482
• SMILES: n1c(sc2c1cccc2)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nc2c(s1)cccc2.Cl.Cl
• InChI: InChI=1S/C10H12N2S.2ClH/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;;/h1-2,4-5H,3,6-7,11H2;2*1H
• InChIKey: YFDHDPWUEOLOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099434
• PubChem SID: 164312591
• PubChem CID: 43810654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1827124
• LogD (pH = 7.4): -0.65763074
• Log P: 1.8380806
• Molar Refractivity: 54.3835 cm^3
• Polarizability: 22.612038 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%