CAS RN: 1013026-68-0
2-hydroxy-4-Pentynoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250604 | 100mg / 250mg / 500mg | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS1013026-68-0
- Purity/Analytical Methods: >99.0%
1013026-68-0 / 2-hydroxypent-4-ynoic acid
2-hydroxypent-4-ynoic acid | RefChem:473480 | 899-587-1
Basic Information
CAS
1013026-68-0
Multi CAS
No
Molecular Formula
C5H6O3
Molecular Weight
114.100000
Exact Mass
114.031694
SMILES
C#CCC(C(=O)O)O
InChI
InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h1,4,6H,3H2,(H,7,8)
InChIKey
ZSZOFTSMZOGZGN-UHFFFAOYSA-N
Synonyms
2-hydroxypent-4-ynoic acid
RefChem:473480
899-587-1
2-hydroxy-4-pentynoic acid
2-hydroxypent-4-ynoicacid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
27.09
TPSA
57.53
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.49
XLogP3
-0.3
Consensus LogP
-0.44
Log S (ESOL)
-0.07
Class (ESOL)
Very soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.19
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.8
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
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