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

• ChemBase ID: 252063
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: n1c(sc2c1cccc2)CCCN
• Canonical SMILES: NCCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H12N2S/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2
• InChIKey: DJRGJNBEQJJKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51124-73-3
• MDL Number: MFCD08166729
• PubChem SID: 164307973
• PubChem CID: 9106640

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

• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%