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CAS 129488-74-0 4-(2-cyanopropan-2-yl)benzoic acid molecular structure lightbox
CAS RN: 129488-74-0

4-(2-cyanopropan-2-yl)benzoic acid

  • Product code: SSC-036484
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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: 0.25g, 1g, 5g
  • Available purity: >97%
  • 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 129488-74-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

129488-74-0 / 4-(2-cyanopropan-2-yl)benzoic acid

Standard CAS: 129488-74-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129488-74-0
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
CC(C)(C#N)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-11(2,7-12)9-5-3-8(4-6-9)10(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey
MAVFXLXXHAMJTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.04
TPSA
61.09

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.3
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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