propyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase ID: 26308
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C13H19NO2S/c1-2-8-16-13(15)11-9-6-4-3-5-7-10(9)17-12(11)14/h2-8,14H2,1H3
• InChIKey: BJDDCNQQIRFREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC Traditional name: propyl 2-amino-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• Synonyms: Propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta-[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01630698
• PubChem SID: 160989615
• PubChem CID: 4551419

CALCULATED PROPERTIES

• Acid pKa: 18.616962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6528273
• LogD (pH = 7.4): 4.6528273
• Log P: 4.6528273
• Molar Refractivity: 70.3433 cm^3
• Polarizability: 26.566961 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false