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CAS 181136-33-4 3-BROMO-4-METHOXYBENZOHYDRAZIDE molecular structure lightbox
CAS RN: 181136-33-4

3-BROMO-4-METHOXYBENZOHYDRAZIDE

  • Product code: SSC-082387
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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: ≥95%
  • 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 181136-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

181136-33-4 / 3-bromo-4-methoxybenzohydrazide

Standard CAS: 181136-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181136-33-4
Multi CAS
No
Molecular Formula
C8H9BrN2O2
Molecular Weight
245.070000
Exact Mass
243.984740
SMILES
COC1=C(C=C(C=C1)C(=O)NN)Br
InChI
InChI=1S/C8H9BrN2O2/c1-13-7-3-2-5(4-6(7)9)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
JMNOKSFPVQAECV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.35
TPSA
64.35

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.03
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.46

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

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