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CAS 137297-49-5 Diisopropyl (Bromomethyl)boronate molecular structure lightbox
CAS RN: 137297-49-5

Diisopropyl (Bromomethyl)boronate

  • Product code: SSC-046759
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: 95%+
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 137297-49-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Hong Kong Inquiry

137297-49-5 / bromomethyl-di(propan-2-yloxy)borane

Standard CAS: 137297-49-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137297-49-5
Multi CAS
No
Molecular Formula
C7H16BBrO2
Molecular Weight
222.920000
Exact Mass
222.042670
SMILES
B(CBr)(OC(C)C)OC(C)C
InChI
InChI=1S/C7H16BBrO2/c1-6(2)10-8(5-9)11-7(3)4/h6-7H,5H2,1-4H3
InChIKey
FNHYYZNZIWONBQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
51.99
TPSA
18.46

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501

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