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

• ChemBase ID: 278437
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: c1(sccc1)C(N)CCO
• Canonical SMILES: OCCC(c1cccs1)N
• InChI: InChI=1S/C7H11NOS/c8-6(3-4-9)7-2-1-5-10-7/h1-2,5-6,9H,3-4,8H2
• InChIKey: OQMOVOFGDQVPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03412630
• PubChem SID: 164334347
• PubChem CID: 2766201

CALCULATED PROPERTIES

• Acid pKa: 15.911481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4238954
• LogD (pH = 7.4): -1.0211027
• Log P: 0.44152042
• Molar Refractivity: 42.2492 cm^3
• Polarizability: 16.651464 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.189

Product Information

• Purity: 95%