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CAS 1107064-09-4 3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-6-YLBORONIC ACID molecular structure lightbox
CAS RN: 1107064-09-4

3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-6-YLBORONIC ACID

  • Product code: SSC-011682
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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 1107064-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1107064-09-4 / 3,4-dihydro-2H-1,5-benzodioxepin-6-ylboronic acid

(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-6-YL)BORONIC ACID | RefChem:399305 | 977-954-8

Standard CAS: 1107064-09-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1107064-09-4
Multi CAS
No
Molecular Formula
C9H11BO4
Molecular Weight
193.990000
Exact Mass
194.075039
SMILES
B(C1=C2C(=CC=C1)OCCCO2)(O)O
InChI
InChI=1S/C9H11BO4/c11-10(12)7-3-1-4-8-9(7)14-6-2-5-13-8/h1,3-4,11-12H,2,5-6H2
InChIKey
BTDVUENZZYXXFN-UHFFFAOYSA-N
Synonyms
(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-6-YL)BORONIC ACID RefChem:399305 977-954-8 3,4-dihydro-2H-1,5-benzodioxepin-6-ylboronic acid (3,4-Dihydro-2H-benzo[b][1,4]dioxepin-6-yl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.87
TPSA
58.92

LogP / Solubility

WLOGP
-0.47
MLOGP
-0.42
XLogP3
-0.47
Consensus LogP
-0.45
Log S (ESOL)
-1
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.24

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)
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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