1-benzothiophen-5-ylmethanamine hydrochloride

• ChemBase ID: 17189
• Molecular Formular: C9H10ClNS
• Molecular Mass: 199.7004
• Monoisotopic Mass: 199.02224801
• SMILES: c12c(scc1)ccc(c2)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)ccs2.Cl
• InChI: InChI=1S/C9H9NS.ClH/c10-6-7-1-2-9-8(5-7)3-4-11-9;/h1-5H,6,10H2;1H
• InChIKey: BDJFPWOXHDMOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-5-ylmethanamine hydrochloride
• IUPAC Traditional name: 1-benzothiophen-5-ylmethanamine hydrochloride
• Synonyms: (1-Benzothien-5-ylmethyl)amine hydrochloride; C-Benzo[b]thiophen-5-yl-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11506363
• PubChem SID: 160980496
• PubChem CID: 45595294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0032201
• LogD (pH = 7.4): 0.006046568
• Log P: 1.975039
• Molar Refractivity: 47.8715 cm^3
• Polarizability: 19.910662 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H10ClNS

DETAILS

Sigma Aldrich - CBR01022

Analysis Note
may contain trace amounts of water
Other Notes
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Legal Information
Product of ChemBridge Corp.