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

• ChemBase ID: 253637
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: s1cc(cc1)CC(CN)CO
• Canonical SMILES: NCC(Cc1cscc1)CO
• InChI: InChI=1S/C8H13NOS/c9-4-8(5-10)3-7-1-2-11-6-7/h1-2,6,8,10H,3-5,9H2
• InChIKey: BCZRSSJFDOEFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 929974-90-3
• MDL Number: MFCD09376368
• PubChem SID: 164309547
• PubChem CID: 16227941

CALCULATED PROPERTIES

• Acid pKa: 15.421174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4215095
• LogD (pH = 7.4): -1.6395769
• Log P: 0.582537
• Molar Refractivity: 47.2947 cm^3
• Polarizability: 18.407684 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%