(5-chlorothiophen-2-yl)methanamine

• ChemBase ID: 265013
• Molecular Formular: C5H6ClNS
• Molecular Mass: 147.62584
• Monoisotopic Mass: 146.99094788
• SMILES: s1c(ccc1CN)Cl
• Canonical SMILES: NCc1ccc(s1)Cl
• InChI: InChI=1S/C5H6ClNS/c6-5-2-1-4(3-7)8-5/h1-2H,3,7H2
• InChIKey: QEEXZSPDLPRZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chlorothiophen-2-yl)methanamine
• IUPAC Traditional name: (5-chlorothiophen-2-yl)methanamine
• Synonyms: (5-chlorothiophen-2-yl)methanamine

Database IDs

• CAS Number: 214759-22-5
• MDL Number: MFCD08234648
• PubChem SID: 164320923
• PubChem CID: 11446421

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0158659
• LogD (pH = 7.4): 0.4914242
• Log P: 1.7819363
• Molar Refractivity: 35.386 cm^3
• Polarizability: 14.294859 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%; 98%