boranecarboxylic acid; dimethylamine

• ChemBase ID: 153422
• Molecular Formular: C3H10BNO2
• Molecular Mass: 102.928
• Monoisotopic Mass: 103.08045897
• SMILES: BC(=O)O.CNC
• Canonical SMILES: BC(=O)O.CNC
• InChI: InChI=1S/C2H7N.CH3BO2/c1-3-2;2-1(3)4/h3H,1-2H3;2H2,(H,3,4)
• InChIKey: BTSWWBIRVRVZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: boranecarboxylic acid; dimethylamine
• IUPAC Traditional name: boranecarboxylic acid; dimethylamine
• Synonyms: Borodimethylglycine; Dimethylamine-carboxyborane; Dimethylamine-boranecarboxylic acid

Database IDs

• CAS Number: 77356-05-9
• MDL Number: MFCD00133268
• PubChem SID: 162247561
• PubChem CID: 6328439

CALCULATED PROPERTIES

• Acid pKa: 4.706623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14391887
• LogD (pH = 7.4): -1.9380236
• Log P: 0.7137
• Molar Refractivity: 8.8204 cm^3
• Polarizability: 5.117896 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ED1170000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C3H10BNO2

DETAILS

Sigma Aldrich - D3662

Biochem/physiol Actions
Hypolipidemic and antineoplastic agent.