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CAS 1072951-51-9 3,4-BIS(METHOXYCARBONYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072951-51-9

3,4-BIS(METHOXYCARBONYL)PHENYLBORONIC ACID

  • Product code: SSC-008805
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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: ＞97%
  • 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 1072951-51-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1072951-51-9 / [3,4-bis(methoxycarbonyl)phenyl]boronic acid

3,4-Bis(methoxycarbonyl)phenylboronic acid | RefChem:485812 | 696-470-5

Standard CAS: 1072951-51-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072951-51-9
Multi CAS
No
Molecular Formula
C10H11BO6
Molecular Weight
238.000000
Exact Mass
238.064868
SMILES
B(C1=CC(=C(C=C1)C(=O)OC)C(=O)OC)(O)O
InChI
InChI=1S/C10H11BO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5,14-15H,1-2H3
InChIKey
SLHNUZKSZARZLW-UHFFFAOYSA-N
Synonyms
3,4-Bis(methoxycarbonyl)phenylboronic acid RefChem:485812 696-470-5 (3,4-Bis(methoxycarbonyl)phenyl)boronic acid [3,4-bis(methoxycarbonyl)phenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
58.95
TPSA
93.06

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.93
XLogP3
-1.06
Consensus LogP
-1.02
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very 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)
-4.92

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)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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