3-amino-2-methyl-2-(thiophen-2-ylmethyl)propan-1-ol hydrochloride

• ChemBase ID: 244080
• Molecular Formular: C9H16ClNOS
• Molecular Mass: 221.74744
• Monoisotopic Mass: 221.06411282
• SMILES: s1c(ccc1)CC(CN)(CO)C.Cl
• Canonical SMILES: NCC(Cc1cccs1)(CO)C.Cl
• InChI: InChI=1S/C9H15NOS.ClH/c1-9(6-10,7-11)5-8-3-2-4-12-8;/h2-4,11H,5-7,10H2,1H3;1H
• InChIKey: FLXFZGUPTKLBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-2-(thiophen-2-ylmethyl)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-2-methyl-2-(thiophen-2-ylmethyl)propan-1-ol hydrochloride
• Synonyms: 3-amino-2-methyl-2-(thiophen-2-ylmethyl)propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22628443
• PubChem SID: 164299990
• PubChem CID: 71757412

CALCULATED PROPERTIES

• Acid pKa: 15.0684395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.768595
• LogD (pH = 7.4): -0.74416745
• Log P: 1.207328
• Molar Refractivity: 51.5757 cm^3
• Polarizability: 20.249989 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%