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CAS 377780-80-8 (3-CARBOXY-5-NITROPHENYL)BORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 377780-80-8

(3-CARBOXY-5-NITROPHENYL)BORONIC ACID, PINACOL ESTER

  • Product code: SSC-145221
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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: 5g
  • 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 377780-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

377780-80-8 / 3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Standard CAS: 377780-80-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
377780-80-8
Multi CAS
Yes
Molecular Formula
BC13H16NO6
Molecular Weight
293.080000
Exact Mass
293.107067
InChI
InChI=1S/C13H16BNO6/c1-12(2)13(3,4)21-14(20-12)9-5-8(11(16)17)6-10(7-9)15(18)19/h5-7H,1-4H3,(H,16,17)
InChIKey
OYMDMSRXMZRHPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.77
TPSA
98.9

LogP / Solubility

WLOGP
1.59
MLOGP
1.41
XLogP3
1.59
Consensus LogP
1.53
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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