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CAS 149297-77-8 7H-Purine (9CI) molecular structure lightbox
CAS RN: 149297-77-8

7H-Purine (9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS149297-77-8
  • Purity/Analytical Methods: >99.0%
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149297-77-8 / 7H-purine

Standard CAS: 149297-77-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
149297-77-8
Multi CAS
No
Molecular Formula
C5H4N4
Molecular Weight
120.110000
Exact Mass
120.043596
SMILES
C1=C2C(=NC=N1)N=CN2
InChI
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey
KDCGOANMDULRCW-UHFFFAOYSA-N

Physical Properties

Melting Point
214 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.68
TPSA
54.46

LogP / Solubility

WLOGP
0.35
MLOGP
0.3
XLogP3
-0.4
Consensus LogP
0.08
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
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)
-3.2

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

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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