1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine

• ChemBase ID: 229711
• Molecular Formular: C11H15N3S
• Molecular Mass: 221.3219
• Monoisotopic Mass: 221.0986685
• SMILES: n1c([nH]c2c1cccc2)C(N)CCSC
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C11H15N3S/c1-15-7-6-8(12)11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7,12H2,1H3,(H,13,14)
• InChIKey: WWNOVKZOKFLYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propan-1-amine
• Synonyms: 1-(1H-benzimidazol-2-yl)-3-(methylthio)propan-1-amine; 1-(1H-Benzoimidazol-2-yl)-3-methylsulfanyl-propylamine

Database IDs

• CAS Number: 327072-88-8
• MDL Number: MFCD02706746
• PubChem SID: 164285621
• PubChem CID: 2771995

CALCULATED PROPERTIES

• Acid pKa: 11.4106865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.97298473
• LogD (pH = 7.4): 0.65766996
• Log P: 1.6786315
• Molar Refractivity: 64.3515 cm^3
• Polarizability: 26.641178 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%