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CAS 81606-47-5 OTAVA-BB 1287281 molecular structure lightbox
CAS RN: 81606-47-5

OTAVA-BB 1287281

  • Product code: SSC-190010
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 0.1g, 0.25g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 81606-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Shanghai Inquiry
5g ≥97% 5 In Stock Beijing Inquiry
10g ≥97% 4 In Stock Shanghai Inquiry
0.1g ≥97% 2 In Stock Shenzhen Inquiry
0.25g ≥97% 2 In Stock Beijing Inquiry
25g ≥97% 1 In Stock Shanghai Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

81606-47-5 / 2-(3-bromophenyl)-2-methylpropanoic acid

Standard CAS: 81606-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81606-47-5
Multi CAS
No
Molecular Formula
C10H11BRO2
Molecular Weight
243.100000
Exact Mass
241.994240
InChI
InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13)
InChIKey
PZQVCFYGWRPVLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.8
TPSA
37.3

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
3
Consensus LogP
2.76
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.21

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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