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CAS 210963-04-5 Benzoic acid, 4-[[[(1,1-diMethylethoxy)carbonyl]MethylaMino]Methyl]- molecular structure lightbox
CAS RN: 210963-04-5

Benzoic acid, 4-[[[(1,1-diMethylethoxy)carbonyl]MethylaMino]Methyl]-

  • Product code: SSC-100581
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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 210963-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

210963-04-5 / 4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

Standard CAS: 210963-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210963-04-5
Multi CAS
No
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
SMILES
CC(C)(C)OC(=O)N(C)CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15(4)9-10-5-7-11(8-6-10)12(16)17/h5-8H,9H2,1-4H3,(H,16,17)
InChIKey
DSFUNNWVQIDCEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.1
TPSA
66.84

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2.1
Consensus LogP
2.43
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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