trimethylamine methyl boranecarboxylate

• ChemBase ID: 138280
• Molecular Formular: C5H14BNO2
• Molecular Mass: 130.98116
• Monoisotopic Mass: 131.11175909
• SMILES: BC(=O)OC.CN(C)C
• Canonical SMILES: CN(C)C.COC(=O)B
• InChI: InChI=1S/C3H9N.C2H5BO2/c1-4(2)3;1-5-2(3)4/h1-3H3;3H2,1H3
• InChIKey: RIFGGBKCDHRFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylamine methyl boranecarboxylate
• IUPAC Traditional name: trimethylamine methyl boranecarboxylate
• Synonyms: (Methoxycarbonyl)borane trimethylamine complex; Trimethylamine-carbomethoxyborane; Borobetaine methyl ester™; (甲氧羰基)硼烷三甲胺络合物; 三甲胺-甲氧羰基硼烷; 硼内胺盐甲酯™

Database IDs

• CAS Number: 91993-52-1
• MDL Number: MFCD00133876
• PubChem SID: 24863147; 162232537
• PubChem CID: 11953132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7454
• LogD (pH = 7.4): 0.7454
• Log P: 0.7454
• Molar Refractivity: 13.5895 cm^3
• Polarizability: 7.177506 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-93 °C(lit.)

Safety Information

• RTECS: ED7685000
• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)3N·H2BCO2CH3

DETAILS

Sigma Aldrich - 372498

Legal Information
Boro... is a trademark of Boron Biologicals Inc.