CAS RN: 287399-29-5
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250221 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS287399-29-5
- Purity/Analytical Methods: >99.0%
287399-29-5 / 4-hydroxybenzoic acid
Basic Information
CAS
287399-29-5
Multi CAS
Yes
Molecular Formula
C7H6O3
Molecular Weight
138.120000
Exact Mass
138.031694
InChI
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
InChIKey
FJKROLUGYXJWQN-UHFFFAOYSA-N
Physical Properties
Melting Point
214.5 °C
213.00 to 215.00 °C. @ 760.00 mm Hg
Boiling Point
334.00 to 335.00 °C. @ 760.00 mm Hg
Density
1.46 g/cu cm @ 25 °C
Physical Description
Pellets or Large Crystals; Dry Powder
Colorless solid; [Hawley] White powder;
Solid
White crystalline powder; faint nutty odour
Appearance
White granular crystalline powder consisting of monoclinic prisms
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.07
TPSA
57.53
LogP / Solubility
WLOGP
1.09
MLOGP
0.95
XLogP3
1.6
Consensus LogP
1.21
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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