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CAS 669713-57-9 ANTHRANILIC ACID, N-BOC-3,5-DIMETHYL molecular structure lightbox
CAS RN: 669713-57-9

ANTHRANILIC ACID, N-BOC-3,5-DIMETHYL

  • Product code: SSC-176615
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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 669713-57-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

669713-57-9 / 3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Standard CAS: 669713-57-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
669713-57-9
Multi CAS
Yes
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
InChI
InChI=1S/C14H19NO4/c1-8-6-9(2)11(10(7-8)12(16)17)15-13(18)19-14(3,4)5/h6-7H,1-5H3,(H,15,18)(H,16,17)
InChIKey
ITWQZQYNZFDETR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.73
TPSA
75.63

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
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)
-1.96

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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