Triisopropanolamine borate

C₉H₁₈BNO₃CAS 101-00-8199.06 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₈BNO₃
Molar mass: 199.06 g/mol
Exact mass: 199.1380 Da
Melting point: 153–156 °C
logP: 0.52Crippen estimate
Polar surface area: 30.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 0

Hazards

Warning

H319 Causes serious eye irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number

101-00-8

SMILES

CC1CN2CC(C)OB(O1)OC(C)C2

InChIKey

IWKGJTDSJPLUCE-UHFFFAOYSA-N

InChI

InChI=1S/C9H18BNO3/c1-7-4-11-5-8(2)13-10(12-7)14-9(3)6-11/h7-9H,4-6H2,1-3H3

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Names and synonyms

9 names

2,8,9-Trioxa-5-aza-1-borabicyclo[3.3.3]undecane, 3,7,10-trimethyl-
2-Propanol, 1,1′,1′′-nitrilotri-, cyclic ester with boric acid (H3BO3) (1:1)
2-Propanol, 1,1′,1′′-nitrilotri-, cyclic borate
2-Propanol, 1,1′,1′′-nitrilotri-, borate
3,7,10-Trimethyl-2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane
Borester 21
Triisopropanolamine cyclic borate
NSC 15099
3,7,10-Trimethyl-4,6,11-trioxa-1-aza-5-borabicyclo[3.3.3]undecane

Work with Triisopropanolamine borate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tridemorph24602-86-639 % similar Triisopropyl borate5419-55-636 % similar Triisopropanolamine122-20-332 % similar 2,6-Dimethylmorpholine141-91-332 % similar cis-2,6-Dimethylmorpholine6485-55-832 % similar (+)-Propylene oxide15448-47-230 % similar (2S)-2-Methyloxirane16088-62-330 % similar Propylene oxide75-56-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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