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CAS 1257852-74-6 1H-Pyrrole-2,5-dione, 1-(3-aMinopropyl)-, hydrochloride molecular structure lightbox
CAS RN: 1257852-74-6

1H-Pyrrole-2,5-dione, 1-(3-aMinopropyl)-, hydrochloride

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7 package records7 with current stock2 grade groups
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Batchno.20250609 100mg In stock Inquiry
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  • Product code: starshine_CAS1257852-74-6
  • Purity/Analytical Methods: >99.0%
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1257852-74-6 / 1-(3-aminopropyl)pyrrole-2,5-dione;hydrochloride

Standard CAS: 1257852-74-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257852-74-6
Multi CAS
No
Molecular Formula
C7H11ClN2O2
Molecular Weight
190.630000
Exact Mass
190.050905
SMILES
C1=CC(=O)N(C1=O)CCCN.Cl
InChI
InChI=1S/C7H10N2O2.ClH/c8-4-1-5-9-6(10)2-3-7(9)11;/h2-3H,1,4-5,8H2;1H
InChIKey
SGVOTZVQRDVUOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.78
TPSA
63.4

LogP / Solubility

WLOGP
-0.32
MLOGP
-0.28
XLogP3
-0.32
Consensus LogP
-0.31
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
Class (SILICOS-IT)
Very 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)
-4.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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