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

• ChemBase ID: 264909
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: c1(nc2c(s1)cccc2)C(CN)C
• Canonical SMILES: NCC(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C10H12N2S/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10/h2-5,7H,6,11H2,1H3
• InChIKey: WIIVAHYWRITMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705673
• PubChem SID: 164320819
• PubChem CID: 47002323

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.77

Product Information

• Purity: 95%