![CAS 1378804-79-5 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1378804-79-5.gif)
CAS RN: 1378804-79-5
5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-aMine
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1378804-79-5
- Purity/Analytical Methods: >99.0%
1378804-79-5 / 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-amine
Basic Information
CAS
1378804-79-5
Multi CAS
No
Molecular Formula
C6H9N3
Molecular Weight
123.160000
Exact Mass
123.079647
SMILES
C1CC2=CC(=NN2C1)N
InChI
InChI=1S/C6H9N3/c7-6-4-5-2-1-3-9(5)8-6/h4H,1-3H2,(H2,7,8)
InChIKey
FOGLHKKHHCEEAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.96
TPSA
43.84
LogP / Solubility
WLOGP
0.41
MLOGP
0.35
XLogP3
0.2
Consensus LogP
0.32
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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