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CAS 33922-96-2 CHEMBRDG-BB 9038439 molecular structure lightbox
CAS RN: 33922-96-2

CHEMBRDG-BB 9038439

  • Product code: SSC-140119
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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 33922-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

33922-96-2 / methyl 5-bromo-2-(methylamino)benzoate

Standard CAS: 33922-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33922-96-2
Multi CAS
No
Molecular Formula
BC9H10O2Rn
Molecular Weight
244.080000
Exact Mass
242.989490
InChI
InChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3
InChIKey
TUQRZARLAYWDBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.03
TPSA
38.33

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
4
Consensus LogP
2.76
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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