4H-thieno[3,2-c]chromene-2-carbohydrazide

• ChemBase ID: 153001
• Molecular Formular: C12H10N2O2S
• Molecular Mass: 246.285
• Monoisotopic Mass: 246.04629857
• SMILES: c1ccc2c(c1)c1c(cc(s1)C(=O)NN)CO2
• Canonical SMILES: NNC(=O)c1cc2c(s1)c1ccccc1OC2
• InChI: InChI=1S/C12H10N2O2S/c13-14-12(15)10-5-7-6-16-9-4-2-1-3-8(9)11(7)17-10/h1-5H,6,13H2,(H,14,15)
• InChIKey: BYNAEHIZFMTJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-thieno[3,2-c]chromene-2-carbohydrazide
• IUPAC Traditional name: 4H-thieno[3,2-c]chromene-2-carbohydrazide
• Synonyms: 4H-[1]-Benzopyrano[4,3-b]thiophene-2-carboxylic acid hydrazide; 4H-[1]-苯并吡喃[4,3-b]噻吩-2-甲酸酰肼

Database IDs

• CAS Number: 351003-40-2
• MDL Number: MFCD03701527
• PubChem SID: 24879490; 162247142
• PubChem CID: 3281374

CALCULATED PROPERTIES

• Acid pKa: 13.635265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6771799
• LogD (pH = 7.4): 1.6777714
• Log P: 1.6777793
• Molar Refractivity: 66.4485 cm^3
• Polarizability: 25.996008 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-245 °C(lit.)

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): C12H10N2O2S

DETAILS

Sigma Aldrich - 555746

Packaging
1 g in glass bottle