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

• ChemBase ID: 309317
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: s1c(ccc1)CC(CN)CO
• Canonical SMILES: NCC(Cc1cccs1)CO
• InChI: InChI=1S/C8H13NOS/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4-6,9H2
• InChIKey: CGPMMCUNQQDJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017371-11-7
• MDL Number: MFCD09894872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.289014
• LogD (pH = 7.4): -1.5064093
• Log P: 0.71497643
• Molar Refractivity: 47.2328 cm^3
• Polarizability: 18.411043 Å^3
• Polar Surface Area: 46.25 Å^2