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CAS 2513-33-9 2-(2,4-DIHYDROXYBENZOYL)BENZOIC ACID molecular structure lightbox
CAS RN: 2513-33-9

2-(2,4-DIHYDROXYBENZOYL)BENZOIC ACID

  • Product code: SSC-120718
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2513-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

2513-33-9 / 2-(2,4-dihydroxybenzoyl)benzoic acid

Standard CAS: 2513-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2513-33-9
Multi CAS
No
Molecular Formula
C14H10O5
Molecular Weight
258.230000
Exact Mass
258.052823
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(C=C(C=C2)O)O)C(=O)O
InChI
InChI=1S/C14H10O5/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,15-16H,(H,18,19)
InChIKey
KIEFFPFIBREPIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
66.61
TPSA
94.83

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
3
Consensus LogP
2.27
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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