CAS RN: 1353749-74-2
Benserazide Hydrochloride impurity C
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260619 | 100mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1353749-74-2
- Purity/Analytical Methods: >99.0%
1353749-74-2 / 2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide;hydrochloride
Basic Information
CAS
1353749-74-2
Multi CAS
No
Molecular Formula
C10H14ClN3O5
Molecular Weight
291.690000
Exact Mass
291.062198
SMILES
C1=CC(=C(C(=C1C=NNC(=O)C(CO)N)O)O)O.Cl
InChI
InChI=1S/C10H13N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-3,6,14-17H,4,11H2,(H,13,18);1H
InChIKey
YBUPSOQAGSOATG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
6
Molar refractivity
69.48
TPSA
148.4
LogP / Solubility
WLOGP
-1.01
MLOGP
-0.87
XLogP3
-1.01
Consensus LogP
-0.96
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H400 (80%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P405, and P501
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