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CAS 1023814-92-7 6-Oxospiro[3.3]heptane-2,2-dicarboxylic acid – X4473 molecular structure lightbox
CAS RN: 1023814-92-7

6-Oxospiro[3.3]heptane-2,2-dicarboxylic acid – X4473

  • Product code: SSC-003656
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1023814-92-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry

1023814-92-7 / 6-oxospiro[3.3]heptane-2,2-dicarboxylic acid

6-oxospiro[3.3]heptane-2,2-dicarboxylic acid | 6-Oxospiro(3.3)heptane-2,2-dicarboxylic acid | RefChem:544245

Standard CAS: 1023814-92-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1023814-92-7
Multi CAS
No
Molecular Formula
C9H10O5
Molecular Weight
198.170000
Exact Mass
198.052823
SMILES
C1C(=O)CC12CC(C2)(C(=O)O)C(=O)O
InChI
InChI=1S/C9H10O5/c10-5-1-8(2-5)3-9(4-8,6(11)12)7(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKey
DQCDFXIUPJNZGB-UHFFFAOYSA-N
Synonyms
6-oxospiro[3.3]heptane-2,2-dicarboxylic acid 6-Oxospiro(3.3)heptane-2,2-dicarboxylic acid RefChem:544245 993-090-4 MFCD09754283

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.61
TPSA
91.67

LogP / Solubility

WLOGP
0.29
MLOGP
0.25
XLogP3
-0.6
Consensus LogP
-0.02
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-3.73

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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