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CAS 534-30-5 Hercynine molecular structure lightbox
CAS RN: 534-30-5

Hercynine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260322 250mg / 1g / 5g / 25g Confirm by inquiry Shandong, Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS534-30-5
  • Purity/Analytical Methods: >99.0%
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534-30-5 / 3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate

Standard CAS: 534-30-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
534-30-5
Multi CAS
Yes
Molecular Formula
C9H15N3O2
Molecular Weight
197.230000
Exact Mass
197.116427
InChI
InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)
InChIKey
GPPYTCRVKHULJH-UHFFFAOYSA-N

Physical Properties

Melting Point
237 - 238 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.12
TPSA
68.81

LogP / Solubility

WLOGP
-1.22
MLOGP
-1.08
XLogP3
0.7
Consensus LogP
-0.53
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very 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)
-4.79

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
2

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