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

• ChemBase ID: 237255
• Molecular Formular: C10H14Cl2N2S
• Molecular Mass: 265.20256
• Monoisotopic Mass: 264.02547482
• SMILES: c1(nc2c(s1)cccc2)C(CN)C.Cl.Cl
• Canonical SMILES: NCC(c1nc2c(s1)cccc2)C.Cl.Cl
• InChI: InChI=1S/C10H12N2S.2ClH/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10;;/h2-5,7H,6,11H2,1H3;2*1H
• InChIKey: UZEIOPKVSRMXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369920
• PubChem SID: 164293165
• PubChem CID: 71755899

CALCULATED PROPERTIES

• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8880169
• LogD (pH = 7.4): 0.1083051
• Log P: 2.0924056
• Molar Refractivity: 54.203 cm^3
• Polarizability: 22.612698 Å^3

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%