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CAS 1104637-53-7 Acetyleneboronic acid MIDA ester, Acetynylboronic acid MIDA ester, Ethyneboronic acid MIDA ester molecular structure lightbox
CAS RN: 1104637-53-7

Acetyleneboronic acid MIDA ester, Acetynylboronic acid MIDA ester, Ethyneboronic acid MIDA ester

  • Product code: SSC-011537
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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 1104637-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1104637-53-7 / 2-ethynyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

1-ethynyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

Standard CAS: 1104637-53-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1104637-53-7
Multi CAS
Yes
Molecular Formula
C7H8BNO4
Molecular Weight
180.960000
Exact Mass
181.054638
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C#C
InChI
InChI=1S/C7H8BNO4/c1-3-8-12-6(10)4-9(2)5-7(11)13-8/h1H,4-5H2,2H3
InChIKey
NHVZIRZCTRJEFP-UHFFFAOYSA-N
Synonyms
1-ethynyl-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
44.27
TPSA
55.84

LogP / Solubility

WLOGP
-1.32
MLOGP
-1.16
XLogP3
-1.32
Consensus LogP
-1.27
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.26
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.76

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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