[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanamine

• ChemBase ID: 257620
• Molecular Formular: C12H10N2OS
• Molecular Mass: 230.2856
• Monoisotopic Mass: 230.05138395
• SMILES: c1(nc2c(s1)cccc2)c1oc(cc1)CN
• Canonical SMILES: NCc1ccc(o1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H10N2OS/c13-7-8-5-6-10(15-8)12-14-9-3-1-2-4-11(9)16-12/h1-6H,7,13H2
• InChIKey: GQCOQKCMXKBKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1,3-benzothiazol-2-yl)furan-2-yl]methanamine
• IUPAC Traditional name: [5-(1,3-benzothiazol-2-yl)furan-2-yl]methanamine
• Synonyms: [5-(1,3-benzothiazol-2-yl)-2-furyl]methylamine

Database IDs

• MDL Number: MFCD08271855
• PubChem SID: 164313530
• PubChem CID: 7131963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14721431
• LogD (pH = 7.4): 1.5467827
• Log P: 2.2442582
• Molar Refractivity: 72.9721 cm^3
• Polarizability: 26.165716 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%