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77356-05-9 molecular structure
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boranecarboxylic acid; dimethylamine

ChemBase ID: 153422
Molecular Formular: C3H10BNO2
Molecular Mass: 102.928
Monoisotopic Mass: 103.08045897
SMILES and InChIs

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

Cite this record

CBID:153422 http://www.chembase.cn/molecule-153422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
boranecarboxylic acid; dimethylamine
IUPAC Traditional name
boranecarboxylic acid; dimethylamine
Synonyms
Borodimethylglycine
Dimethylamine-carboxyborane
Dimethylamine-boranecarboxylic acid
CAS Number
77356-05-9
MDL Number
MFCD00133268
PubChem SID
162247561
PubChem CID
6328439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D3662 external link Add to cart Please log in.
Data Source Data ID
PubChem 6328439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.706623  H Acceptors
H Donor LogD (pH = 5.5) -0.14391887 
LogD (pH = 7.4) -1.9380236  Log P 0.7137 
Molar Refractivity 8.8204 cm3 Polarizability 5.117896 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
ED1170000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C3H10BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D3662 external link
Biochem/physiol Actions
Hypolipidemic and antineoplastic agent.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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