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CAS 2377645-90-2 Benzoic acid, 4-chloro-3-(tetrahydro-2,4-dioxo-1(2H)-pyrimidinyl)- molecular structure lightbox
CAS RN: 2377645-90-2

Benzoic acid, 4-chloro-3-(tetrahydro-2,4-dioxo-1(2H)-pyrimidinyl)-

  • Product code: SSC-115703
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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: ≥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 2377645-90-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2377645-90-2 / 4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid

Standard CAS: 2377645-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2377645-90-2
Multi CAS
No
Molecular Formula
C11H9ClN2O4
Molecular Weight
268.650000
Exact Mass
268.025085
SMILES
C1CN(C(=O)NC1=O)C2=C(C=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C11H9ClN2O4/c12-7-2-1-6(10(16)17)5-8(7)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)
InChIKey
KYEDERIYNVEFGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.91
TPSA
86.71

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
0.8
Consensus LogP
1.2
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

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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