boranecarboxylic acid amine

• ChemBase ID: 153481
• Molecular Formular: CH6BNO2
• Molecular Mass: 74.87484
• Monoisotopic Mass: 75.04915884
• SMILES: BC(=O)O.N
• Canonical SMILES: BC(=O)O.N
• InChI: InChI=1S/CH3BO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3
• InChIKey: MUTDNIUYABKXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: boranecarboxylic acid amine
• IUPAC Traditional name: boranecarboxylic acid amine
• Synonyms: Carboxyborane ammonia complex; Ammonia-boranecarboxylic acid

Database IDs

• CAS Number: 74861-59-9
• MDL Number: MFCD00077415
• PubChem SID: 24890513; 162247620
• PubChem CID: 14626810

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: ED1160000
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): CH6BNO2

DETAILS

Sigma Aldrich - A1181

Biochem/physiol Actions
Hypolipidemic1 and antineoplastic2 agent.
Linkage
α-Boron analog of glycine.