methyl 4H-thieno[3,2-c]chromene-2-carboxylate

• ChemBase ID: 152827
• Molecular Formular: C13H10O3S
• Molecular Mass: 246.2817
• Monoisotopic Mass: 246.03506518
• SMILES: COC(=O)c1cc2c(s1)c1ccccc1OC2
• Canonical SMILES: COC(=O)c1cc2c(s1)c1ccccc1OC2
• InChI: InChI=1S/C13H10O3S/c1-15-13(14)11-6-8-7-16-10-5-3-2-4-9(10)12(8)17-11/h2-6H,7H2,1H3
• InChIKey: SSWWLCIIZQNEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H-thieno[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: methyl 4H-thieno[3,2-c]chromene-2-carboxylate
• Synonyms: Methyl 4H-[1]-benzopyrano[4,3-b]thiophene-2-carboxylate; 4H-[1]-苯并吡喃并[4,3-b]噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 126522-01-8
• MDL Number: MFCD08191336
• PubChem SID: 24879899; 162246970
• PubChem CID: 3588737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1270916
• LogD (pH = 7.4): 3.1270916
• Log P: 3.1270916
• Molar Refractivity: 64.9113 cm^3
• Polarizability: 26.162308 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H10O3S

DETAILS

Sigma Aldrich - 560898

Packaging
1, 5 g in glass bottle