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CAS 913191-20-5 5-BROMO-2-HYDROXY-3-METHYL-BENZONITRILE molecular structure lightbox
CAS RN: 913191-20-5

5-BROMO-2-HYDROXY-3-METHYL-BENZONITRILE

  • Product code: SSC-204267
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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 913191-20-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

913191-20-5 / 5-bromo-2-hydroxy-3-methylbenzonitrile

Standard CAS: 913191-20-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913191-20-5
Multi CAS
No
Molecular Formula
BC8H6ORn
Molecular Weight
212.040000
Exact Mass
210.963280
InChI
InChI=1S/C8H6BrNO/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3,11H,1H3
InChIKey
TWYOQUWFJTZSDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.26
TPSA
44.02

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.36

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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