{4-[(carbamothioylamino)carbamoyl]phenyl}boronic acid

• ChemBase ID: 87623
• Molecular Formular: C8H10BN3O3S
• Molecular Mass: 239.0593
• Monoisotopic Mass: 239.0535926
• SMILES: B(c1ccc(cc1)C(=O)NNC(=S)N)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NNC(=S)N)O
• InChI: InChI=1S/C8H10BN3O3S/c10-8(16)12-11-7(13)5-1-3-6(4-2-5)9(14)15/h1-4,14-15H,(H,11,13)(H3,10,12,16)
• InChIKey: NVXNXTLWXKMYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(carbamothioylamino)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(carbamothioylaminocarbamoyl)phenylboronic acid
• Synonyms: 2-(4-Boronobenzoyl)hydrazinecarbothioamide; 4-[(2-Carbamothioylhydrazino)carbonyl]benzeneboronic acid 98%; 4-(2-Carbamothioylhydrazinecarbonyl)phenylboronic acid; 4-(2-Carbamothioylhydrazinocarbonyl)benzeneboronic acid; 4-(2-硫代氨甲酰肼基羰基)苯硼酸

Database IDs

• CAS Number: 957060-76-3
• MDL Number: MFCD09027244
• PubChem SID: 162074663
• PubChem CID: 44119176

CALCULATED PROPERTIES

• Acid pKa: 8.578495
• H Acceptors: 3
• H Donor: 5
• LogD (pH = 5.5): 0.37283963
• LogD (pH = 7.4): 0.34546748
• Log P: 0.3732
• Molar Refractivity: 59.2154 cm^3
• Polarizability: 23.942953 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-184°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%