thiophen-3-ylmethanamine

• ChemBase ID: 54343
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: s1cc(CN)cc1
• Canonical SMILES: NCc1cscc1
• InChI: InChI=1S/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2
• InChIKey: DUDAKCCDHRNMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophen-3-ylmethanamine; (thiophen-3-yl)methanamine
• IUPAC Traditional name: thiophen-3-ylmethanamine
• Synonyms: 3-thienylmethylamine; (Thien-3-yl)methylamine; 3-(Aminomethyl)thiophene; Thiophen-3-yl-methylamine; (3-thienylmethyl)amine hydrochloride; (3-thienylmethyl)amine; Thiophen-3-ylmethanamine; 1-thien-3-ylmethanamine

Database IDs

• CAS Number: 115132-84-8; 27757-86-4
• MDL Number: MFCD01529872; MFCD03306024
• PubChem SID: 162059106
• PubChem CID: 2776381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0563734
• LogD (pH = 7.4): -0.8400715
• Log P: 0.8794562
• Molar Refractivity: 31.6372 cm^3
• Polarizability: 12.338585 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139°C
• Partition Coefficient: -0.277
• Hydrophobicity(logP): 0.74

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Salt Data: HCl