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CAS 1186202-25-4 6,8-dioxo-5,7-Diazaspiro[3.4]octane-2-carboxylic acid molecular structure lightbox
CAS RN: 1186202-25-4

6,8-dioxo-5,7-Diazaspiro[3.4]octane-2-carboxylic acid

  • Product code: SSC-018481
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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 1186202-25-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1186202-25-4 / 6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carboxylic acid

6,8-DIOXO-5,7-DIAZASPIRO[3.4]OCTANE-2-CARBOXYLIC ACID | DTXSID70563394 | 6,8-Dioxo-5,7-diazaspiro(3.4)octane-2-carboxylic acid

Standard CAS: 1186202-25-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186202-25-4
Multi CAS
No
Molecular Formula
C7H8N2O4
Molecular Weight
184.150000
Exact Mass
184.048407
SMILES
C1C(CC12C(=O)NC(=O)N2)C(=O)O
InChI
InChI=1S/C7H8N2O4/c10-4(11)3-1-7(2-3)5(12)8-6(13)9-7/h3H,1-2H2,(H,10,11)(H2,8,9,12,13)
InChIKey
VAXRLMKVUWPROQ-UHFFFAOYSA-N
Synonyms
6,8-DIOXO-5,7-DIAZASPIRO[3.4]OCTANE-2-CARBOXYLIC ACID DTXSID70563394 6,8-Dioxo-5,7-diazaspiro(3.4)octane-2-carboxylic acid RefChem:306363 DTXCID80514170

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
39.77
TPSA
95.5

LogP / Solubility

WLOGP
-0.94
MLOGP
-0.83
XLogP3
-1.2
Consensus LogP
-0.99
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.39
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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