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

• ChemBase ID: 811850
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: C(CCNC)(O)c1sccc1
• Canonical SMILES: CNCCC(c1cccs1)O
• InChI: InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3
• InChIKey: YEJVVFOJMOHFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(methylamino)-1-(thiophen-2-yl)propan-1-ol
• Synonyms: 3-METHYLAMINO-1-(2-THIENYL)-1-PROPANOL

Database IDs

• CAS Number: 116539-55-0

CALCULATED PROPERTIES

• Polarizability: 18.489101 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.015914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.312066
• LogD (pH = 7.4): -1.2947512
• Log P: 0.8741008
• Molar Refractivity: 47.0238 cm^3

PROPERTIES

Product Information

• Purity: 98%