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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
29602-00-4 / 2-hydroxy-4-methoxycarbonylbenzoic acid
Basic Information
CAS
29602-00-4
Multi CAS
Yes
Molecular Formula
C9H8O5
Molecular Weight
196.160000
Exact Mass
196.037173
InChI
InChI=1S/C9H8O5/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4,10H,1H3,(H,11,12)
InChIKey
GZKDVWHMQIMEQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.41
TPSA
83.83
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1.8
Consensus LogP
1.15
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29
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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