[3-(1H-pyrrol-1-yl)thiophen-2-yl]methanol

• ChemBase ID: 80728
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: n1(c2c(scc2)CO)cccc1
• Canonical SMILES: OCc1sccc1n1cccc1
• InChI: InChI=1S/C9H9NOS/c11-7-9-8(3-6-12-9)10-4-1-2-5-10/h1-6,11H,7H2
• InChIKey: SMSUHWYHSLZKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-pyrrol-1-yl)thiophen-2-yl]methanol
• IUPAC Traditional name: [3-(pyrrol-1-yl)thiophen-2-yl]methanol
• Synonyms: [3-(1H-Pyrrol-1-yl)thien-2-yl]methanol; 2-(Hydroxymethyl)-3-(1H-pyrrol-1-yl)thiophene; 1-[2-(Hydroxymethyl)thien-3-yl]-1H-pyrrole

Database IDs

• CAS Number: 107073-27-8
• MDL Number: MFCD00052578
• PubChem SID: 162067848
• PubChem CID: 342464

CALCULATED PROPERTIES

• Acid pKa: 15.065246
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5491
• LogD (pH = 7.4): 1.5491
• Log P: 1.5491
• Molar Refractivity: 59.5162 cm^3
• Polarizability: 19.39981 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-108°C/1.5mm

Safety Information

• Storage Warning: Irritant