3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 26624
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)N1CCOCC1
• InChI: InChI=1S/C13H18N2O2S/c14-12-11(9-3-1-2-4-10(9)18-12)13(16)15-5-7-17-8-6-15/h1-8,14H2
• InChIKey: HFOCBGXBEVGCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: 3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine; 3-(Morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-ylamine; (2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-morpholin-4-yl-methanone

Database IDs

• CAS Number: 554405-87-7
• MDL Number: MFCD00782120
• PubChem SID: 160989931
• PubChem CID: 2063603

CALCULATED PROPERTIES

• Acid pKa: 19.939821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4049432
• LogD (pH = 7.4): 2.4049435
• Log P: 2.4049435
• Molar Refractivity: 72.3907 cm^3
• Polarizability: 26.813244 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.42

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%