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CAS 15686-83-6 pyrante molecular structure lightbox
CAS RN: 15686-83-6

pyrante

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 25mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS15686-83-6
  • Purity/Analytical Methods: >99.0%
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15686-83-6 / 1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine

Standard CAS: 15686-83-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
15686-83-6
Multi CAS
No
Molecular Formula
C11H14N2S
Molecular Weight
206.310000
Exact Mass
206.087770
SMILES
CN1CCCN=C1/C=C/C2=CC=CS2
InChI
InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+
InChIKey
YSAUAVHXTIETRK-AATRIKPKSA-N

Physical Properties

Melting Point
178-179 °C White crystals from hot methanol; max absorption (water): 312 nm (log e= 4.27); MP: 148-150 °C /Tartrate/
Appearance
Crystals from methanol Yellow, crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.9
TPSA
15.6

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
1.6
Consensus LogP
2.1
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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