CAS RN: 1158259-09-6
2,5-DIAMINO-BENZOIC ACID DIHYDROCHLORIDE
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.20250314 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1158259-09-6
- Purity/Analytical Methods: >99.0%
1158259-09-6 / 2,5-diaminobenzoic acid;dihydrochloride
2,5-diaminobenzoic acid dihydrochloride | 2,5-diamino-benzoic acid dihydrochloride | MFCD01596222
Basic Information
CAS
1158259-09-6
Multi CAS
Yes
Molecular Formula
C7H10Cl2N2O2
Molecular Weight
225.070000
Exact Mass
224.011933
SMILES
C1=CC(=C(C=C1N)C(=O)O)N.Cl.Cl
InChI
InChI=1S/C7H8N2O2.2ClH/c8-4-1-2-6(9)5(3-4)7(10)11;;/h1-3H,8-9H2,(H,10,11);2*1H
InChIKey
DYYLTSSEVZXCSY-UHFFFAOYSA-N
Synonyms
2,5-diaminobenzoic acid dihydrochloride
2,5-diamino-benzoic acid dihydrochloride
MFCD01596222
2,5-diaminobenzoic acid;dihydrochloride
Benzoic acid, 2,5-diamino-, hydrochloride (1:2)
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
56.72
TPSA
89.34
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately 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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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