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CAS 102539-71-9 tetrahydro-2H-pyran-3-ylacetic acid molecular structure lightbox
CAS RN: 102539-71-9

tetrahydro-2H-pyran-3-ylacetic acid

  • Product code: SSC-003779
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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, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 102539-71-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 1 In Stock Beijing Inquiry
10g >95% 1 In Stock Shanghai Inquiry
25g >95% 0 Out of Stock Hong Kong Inquiry

102539-71-9 / 2-(oxan-3-yl)acetic acid

2-(oxan-3-yl)acetic acid | RefChem:461630 | 830-288-0

Standard CAS: 102539-71-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102539-71-9
Multi CAS
Yes
Molecular Formula
C7H12O3
Molecular Weight
144.170000
Exact Mass
144.078644
SMILES
C1CC(COC1)CC(=O)O
InChI
InChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKey
FXLVHFGMKHRPIU-UHFFFAOYSA-N
Synonyms
2-(oxan-3-yl)acetic acid RefChem:461630 830-288-0 tetrahydro-2H-pyran-3-ylacetic acid 2-(Tetrahydro-2H-pyran-3-yl)acetic acid

Computed Properties

Structural Parameters

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

LogP / Solubility

WLOGP
0.89
MLOGP
0.77
XLogP3
0.3
Consensus LogP
0.65
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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