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CAS 115996-72-0 2H-Pyran-4-carboxylicacid,tetrahydro-4-hydroxy-,methylester(9CI) molecular structure lightbox
CAS RN: 115996-72-0

2H-Pyran-4-carboxylicacid,tetrahydro-4-hydroxy-,methylester(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 250mg Out of stock 1 business days Inquiry
  • Product code: SSC-015993
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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 115996-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

115996-72-0 / methyl 4-hydroxyoxane-4-carboxylate

methyl 4-hydroxyoxane-4-carboxylate | DTXSID40551344 | RefChem:355746

Standard CAS: 115996-72-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115996-72-0
Multi CAS
Yes
Molecular Formula
C7H12O4
Molecular Weight
160.170000
Exact Mass
160.073559
SMILES
COC(=O)C1(CCOCC1)O
InChI
InChI=1S/C7H12O4/c1-10-6(8)7(9)2-4-11-5-3-7/h9H,2-5H2,1H3
InChIKey
YMKUGBABAIVMLG-UHFFFAOYSA-N
Synonyms
methyl 4-hydroxyoxane-4-carboxylate DTXSID40551344 RefChem:355746 DTXCID30502128 878-441-0

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
37.02
TPSA
55.76

LogP / Solubility

WLOGP
-0.3
MLOGP
-0.27
XLogP3
-0.3
Consensus LogP
-0.29
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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