1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol hydrochloride

• ChemBase ID: 30642
• Molecular Formular: C9H16ClNOS
• Molecular Mass: 221.74744
• Monoisotopic Mass: 221.06411282
• SMILES: s1c(ccc1C)CNCC(O)C.Cl
• Canonical SMILES: CC(CNCc1ccc(s1)C)O.Cl
• InChI: InChI=1S/C9H15NOS.ClH/c1-7(11)5-10-6-9-4-3-8(2)12-9;/h3-4,7,10-11H,5-6H2,1-2H3;1H
• InChIKey: XJDDCXMCNDCZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol hydrochloride
• IUPAC Traditional name: 1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol hydrochloride
• Synonyms: 1-[(5-Methyl-thiophen-2-ylmethyl)-amino]-propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD04150955
• PubChem SID: 160993949
• PubChem CID: 46736431

CALCULATED PROPERTIES

• Acid pKa: 15.295986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2412131
• LogD (pH = 7.4): 0.19736442
• Log P: 1.8168099
• Molar Refractivity: 51.9633 cm^3
• Polarizability: 20.249197 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false