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CAS 33704-19-7 3-(TERT-BUTOXYCARBONYL)BENZOICACID molecular structure lightbox
CAS RN: 33704-19-7

3-(TERT-BUTOXYCARBONYL)BENZOICACID

  • Product code: SSC-139856
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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: ＞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 33704-19-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

33704-19-7 / 3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

Standard CAS: 33704-19-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
33704-19-7
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
InChI
InChI=1S/C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey
OFILKMBFUQQLSU-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
2.8
Consensus LogP
2.4
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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