CAS RN: 1836-27-7
4-bromo-N-hydroxybenzamide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250702 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1836-27-7
- Purity/Analytical Methods: >99.0%
1836-27-7 / 4-bromo-N-hydroxybenzamide
Basic Information
CAS
1836-27-7
Multi CAS
No
Molecular Formula
C7H6BrNO2
Molecular Weight
216.030000
Exact Mass
214.958190
SMILES
C1=CC(=CC=C1C(=O)NO)Br
InChI
InChI=1S/C7H6BrNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)
InChIKey
VESPFSJNQMGUCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.39
TPSA
49.33
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
1
Consensus LogP
1.32
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-2.92
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
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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