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CAS 5330-71-2 Benzoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- (9CI) molecular structure lightbox
CAS RN: 5330-71-2

Benzoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- (9CI)

  • Product code: SSC-160568
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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: 5g
  • Available purity: ≥95%
  • 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 5330-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

5330-71-2 / 4-(phenylmethoxycarbonylamino)benzoic acid

Standard CAS: 5330-71-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5330-71-2
Multi CAS
Yes
Molecular Formula
C15H13NO4
Molecular Weight
271.270000
Exact Mass
271.084458
InChI
InChI=1S/C15H13NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)
InChIKey
XRKLFEVNZWRMCT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.65
TPSA
75.63

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
2.5
Consensus LogP
2.8
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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