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CAS 1158760-05-4 3-methyltetrahydro-2H-pyran-3-carboxylic acid molecular structure lightbox
CAS RN: 1158760-05-4

3-methyltetrahydro-2H-pyran-3-carboxylic acid

  • Product code: SSC-015666
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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 1158760-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
1g >97% 2 In Stock Beijing Inquiry
5g >97% 2 In Stock Hong Kong Inquiry

1158760-05-4 / 3-methyloxane-3-carboxylic acid

3-methyloxane-3-carboxylic acid | Tetrahydro-3-methyl-2H-pyran-3-carboxylic acid | DTXSID001246095

Standard CAS: 1158760-05-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1158760-05-4
Multi CAS
No
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
CC1(CCCOC1)C(=O)O
InChI
InChI=1S/C7H12O3/c1-7(6(8)9)3-2-4-10-5-7/h2-5H2,1H3,(H,8,9)
InChIKey
GYXCLKMUISFKJR-UHFFFAOYSA-N
Synonyms
3-methyloxane-3-carboxylic acid Tetrahydro-3-methyl-2H-pyran-3-carboxylic acid DTXSID001246095 RefChem:897119 DTXCID201676945

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.8
TPSA
46.53

LogP / Solubility

WLOGP
0.89
MLOGP
0.77
XLogP3
0.5
Consensus LogP
0.72
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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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