[(5-chlorothiophen-2-yl)methyl](ethyl)amine

• ChemBase ID: 242309
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: s1c(ccc1CNCC)Cl
• Canonical SMILES: CCNCc1ccc(s1)Cl
• InChI: InChI=1S/C7H10ClNS/c1-2-9-5-6-3-4-7(8)10-6/h3-4,9H,2,5H2,1H3
• InChIKey: PMWLAERHYHLCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)methyl](ethyl)amine
• Synonyms: N-[(5-chlorothien-2-yl)methyl]-N-ethylamine

Database IDs

• MDL Number: MFCD06369648
• PubChem SID: 164298219
• PubChem CID: 2450168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4647179
• LogD (pH = 7.4): 1.0098639
• Log P: 2.5713246
• Molar Refractivity: 44.9092 cm^3
• Polarizability: 17.959982 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%