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CAS 186046-80-0 (6-BENZHYDRYLOXYCARBONYLAMINO-PURIN-9-YL)-ACETIC ACID molecular structure lightbox
CAS RN: 186046-80-0

(6-BENZHYDRYLOXYCARBONYLAMINO-PURIN-9-YL)-ACETIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250219 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-086201
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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 186046-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

186046-80-0 / 2-[6-(benzhydryloxycarbonylamino)purin-9-yl]acetic acid

Standard CAS: 186046-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186046-80-0
Multi CAS
No
Molecular Formula
C21H17N5O4
Molecular Weight
403.400000
Exact Mass
403.128054
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=C4C(=NC=N3)N(C=N4)CC(=O)O
InChI
InChI=1S/C21H17N5O4/c27-16(28)11-26-13-24-17-19(22-12-23-20(17)26)25-21(29)30-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,12-13,18H,11H2,(H,27,28)(H,22,23,25,29)
InChIKey
FTKPROASZKHXHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.79
TPSA
119.23

LogP / Solubility

WLOGP
3.25
MLOGP
2.88
XLogP3
2.6
Consensus LogP
2.91
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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