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CAS 1392213-60-3 2-(pyrrolidin-2-yl)-1,3,4-thiadiazole molecular structure lightbox
CAS RN: 1392213-60-3

2-(pyrrolidin-2-yl)-1,3,4-thiadiazole

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1392213-60-3
  • Purity/Analytical Methods: >99.0%
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1392213-60-3 / 2-pyrrolidin-2-yl-1,3,4-thiadiazole

Standard CAS: 1392213-60-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1392213-60-3
Multi CAS
No
Molecular Formula
C6H9N3S
Molecular Weight
155.220000
Exact Mass
155.051718
SMILES
C1CC(NC1)C2=NN=CS2
InChI
InChI=1S/C6H9N3S/c1-2-5(7-3-1)6-9-8-4-10-6/h4-5,7H,1-3H2
InChIKey
VUKRYBZSEXJSLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.89
TPSA
37.81

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.3
Consensus LogP
0.7
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501

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