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CAS 1150114-35-4 5-Carbamoyl-2-chlorophenylboronic acid molecular structure lightbox
CAS RN: 1150114-35-4

5-Carbamoyl-2-chlorophenylboronic acid

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Batchno.20260612 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1150114-35-4
  • Purity/Analytical Methods: >99.0%
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1150114-35-4 / (5-carbamoyl-2-chlorophenyl)boronic acid

5-CARBAMOYL-2-CHLOROPHENYLBORONIC ACID | RefChem:534175 | 872-997-8

Standard CAS: 1150114-35-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1150114-35-4
Multi CAS
Yes
Molecular Formula
C7H7BClNO3
Molecular Weight
199.400000
Exact Mass
199.020751
SMILES
B(C1=C(C=CC(=C1)C(=O)N)Cl)(O)O
InChI
InChI=1S/C7H7BClNO3/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H2,10,11)
InChIKey
NXJCQEROEZKOJW-UHFFFAOYSA-N
Synonyms
5-CARBAMOYL-2-CHLOROPHENYLBORONIC ACID RefChem:534175 872-997-8 (5-Carbamoyl-2-chlorophenyl)boronic acid MFCD11855836

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.8
TPSA
83.55

LogP / Solubility

WLOGP
-0.88
MLOGP
-0.78
XLogP3
-0.88
Consensus LogP
-0.85
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.56
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
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)
-4.56

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
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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