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CAS 1028748-11-9 (2-methyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1028748-11-9

(2-methyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid(SALTDATA: FREE)

  • Product code: SSC-004217
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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 1028748-11-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1028748-11-9 / (2-methyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid

(2-METHYL-2,3-DIHYDRO-1-BENZOFURAN-5-YL)BORONIC ACID | DTXSID40655816 | B-(2,3-dihydro-2-methyl-5-benzofuranyl)Boronic acid

Standard CAS: 1028748-11-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1028748-11-9
Multi CAS
No
Molecular Formula
C9H11BO3
Molecular Weight
177.990000
Exact Mass
178.080124
SMILES
B(C1=CC2=C(C=C1)OC(C2)C)(O)O
InChI
InChI=1S/C9H11BO3/c1-6-4-7-5-8(10(11)12)2-3-9(7)13-6/h2-3,5-6,11-12H,4H2,1H3
InChIKey
BUNVVERIGKVWLT-UHFFFAOYSA-N
Synonyms
(2-METHYL-2,3-DIHYDRO-1-BENZOFURAN-5-YL)BORONIC ACID DTXSID40655816 B-(2,3-dihydro-2-methyl-5-benzofuranyl)Boronic acid RefChem:396055 DTXCID00606566

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.06
TPSA
49.69

LogP / Solubility

WLOGP
-0.31
MLOGP
-0.28
XLogP3
-0.31
Consensus LogP
-0.3
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
Class (SILICOS-IT)
Very 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)
-4.03

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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