(3-chlorothiophen-2-yl)methanamine

• ChemBase ID: 74701
• Molecular Formular: C5H6ClNS
• Molecular Mass: 147.62584
• Monoisotopic Mass: 146.99094788
• SMILES: s1ccc(c1CN)Cl
• Canonical SMILES: NCc1sccc1Cl
• InChI: InChI=1S/C5H6ClNS/c6-4-1-2-8-5(4)3-7/h1-2H,3,7H2
• InChIKey: DLUFGSSNIBZCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorothiophen-2-yl)methanamine
• IUPAC Traditional name: (3-chlorothiophen-2-yl)methanamine
• Synonyms: 2-Aminomethyl-3-chlorothiophene

Database IDs

• MDL Number: MFCD06409002
• PubChem SID: 162039620
• PubChem CID: 22612114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1714277
• LogD (pH = 7.4): 0.34830335
• Log P: 1.6159403
• Molar Refractivity: 36.2261 cm^3
• Polarizability: 14.2575 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive