2-(3-methylthiophen-2-yl)ethan-1-amine hydrate hydrochloride

• ChemBase ID: 144321
• Molecular Formular: C7H14ClNOS
• Molecular Mass: 195.71016
• Monoisotopic Mass: 195.04846275
• SMILES: Cc1ccsc1CCN.O.Cl
• Canonical SMILES: NCCc1sccc1C.O.Cl
• InChI: InChI=1S/C7H11NS.ClH.H2O/c1-6-3-5-9-7(6)2-4-8;;/h3,5H,2,4,8H2,1H3;1H;1H2
• InChIKey: PYOVBHILATVBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylthiophen-2-yl)ethan-1-amine hydrate hydrochloride
• IUPAC Traditional name: 2-(3-methylthiophen-2-yl)ethanamine hydrate hydrochloride
• Synonyms: 2-(3-Methyl-2-thienyl)ethanamine hydrochloride hydrate

Database IDs

• MDL Number: MFCD11841223
• PubChem SID: 162238536
• PubChem CID: 45595799

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1853272
• LogD (pH = 7.4): -0.35028043
• Log P: 1.8139782
• Molar Refractivity: 41.3279 cm^3
• Polarizability: 15.861359 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H14ClNOS

DETAILS

Sigma Aldrich - CBR01050

Analysis Note
may contain up to 1 eq water and/or trace amounts of dioxane
Other Notes
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Legal Information
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