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CAS 1056636-11-3 4-(cyanoMethylcarbaMoyl)phenylboronic acid molecular structure lightbox
CAS RN: 1056636-11-3

4-(cyanoMethylcarbaMoyl)phenylboronic acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251018 100mg In stock Inquiry
Batchno.20250427 1g In stock Inquiry
Batchno.20251016 250mg In stock Inquiry
Batchno.20251114 5g In stock Inquiry
  • Product code: SSC-007384
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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 1056636-11-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1056636-11-3 / [4-(cyanomethylcarbamoyl)phenyl]boronic acid

RefChem:515705 | 4-(Cyanomethyl-carbamoyl)phenyl-boronic acid | 805-436-2

Standard CAS: 1056636-11-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1056636-11-3
Multi CAS
Yes
Molecular Formula
C9H9BN2O3
Molecular Weight
203.990000
Exact Mass
204.070622
SMILES
B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O
InChI
InChI=1S/C9H9BN2O3/c11-5-6-12-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,14-15H,6H2,(H,12,13)
InChIKey
XHRYRSBKDZTAEB-UHFFFAOYSA-N
Synonyms
RefChem:515705 4-(Cyanomethyl-carbamoyl)phenyl-boronic acid 805-436-2 (4-((Cyanomethyl)carbamoyl)phenyl)boronic acid 4-(cyanomethylcarbamoyl)phenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
54.21
TPSA
93.35

LogP / Solubility

WLOGP
-1.38
MLOGP
-1.21
XLogP3
-1.38
Consensus LogP
-1.32
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
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)
-4.94

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
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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