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CAS 477863-08-4 4-OXO-5,6,7,8-TETRAHYDRO-4H-1,5,8A-TRIAZA-AZULENE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 477863-08-4

4-OXO-5,6,7,8-TETRAHYDRO-4H-1,5,8A-TRIAZA-AZULENE-2-CARBOXYLIC ACID

  • Product code: SSC-154721
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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: 0.05g, 0.1g, 0.25g, 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 477863-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Shenzhen Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

477863-08-4 / 4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

Standard CAS: 477863-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
477863-08-4
Multi CAS
No
Molecular Formula
C8H9N3O3
Molecular Weight
195.180000
Exact Mass
195.064391
InChI
InChI=1S/C8H9N3O3/c12-7-6-4-5(8(13)14)10-11(6)3-1-2-9-7/h4H,1-3H2,(H,9,12)(H,13,14)
InChIKey
LFLRTNQEZPEXSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.14
TPSA
84.22

LogP / Solubility

WLOGP
-0.29
MLOGP
-0.25
XLogP3
-0.2
Consensus LogP
-0.25
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11

Drug-likeness / Medicinal Chemistry

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

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