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CAS 20576-82-3 4-(TERT-BUTOXYCARBONYL)BENZOIC ACID molecular structure lightbox
CAS RN: 20576-82-3

4-(TERT-BUTOXYCARBONYL)BENZOIC ACID

  • Product code: SSC-096927
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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, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • 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 20576-82-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Beijing Inquiry

20576-82-3 / 4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

Standard CAS: 20576-82-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20576-82-3
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-8(5-7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey
ILBDCOLCHNVWNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.57
TPSA
63.6

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.3
Consensus LogP
2.23
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.41

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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