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CAS 113948-00-8 2-(2-Bromophenyl)-2-methylpropionic acid molecular structure lightbox
CAS RN: 113948-00-8

2-(2-Bromophenyl)-2-methylpropionic acid

  • Product code: SSC-013889
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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: 0.05g, 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 113948-00-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 1 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry

113948-00-8 / 2-(2-bromophenyl)-2-methylpropanoic acid

2-(2-Bromophenyl)-2-methylpropanoic acid | DTXSID40556011 | RefChem:250491

Standard CAS: 113948-00-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113948-00-8
Multi CAS
No
Molecular Formula
C10H11BrO2
Molecular Weight
243.100000
Exact Mass
241.994240
SMILES
CC(C)(C1=CC=CC=C1Br)C(=O)O
InChI
InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h3-6H,1-2H3,(H,12,13)
InChIKey
FLSGJYHPNFXLSS-UHFFFAOYSA-N
Synonyms
2-(2-Bromophenyl)-2-methylpropanoic acid DTXSID40556011 RefChem:250491 DTXCID00506794 828-127-4

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

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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