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CAS 64709-55-3 1-PYRENEACETIC ACID molecular structure lightbox
CAS RN: 64709-55-3

1-PYRENEACETIC ACID

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250823 100mg In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20250816 1g In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260214 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20260504 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS64709-55-3
  • Purity/Analytical Methods: >99.0%
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64709-55-3 / 2-pyren-1-ylacetic acid

Standard CAS: 64709-55-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64709-55-3
Multi CAS
Yes
Molecular Formula
C18H12O2
Molecular Weight
260.300000
Exact Mass
260.083730
InChI
InChI=1S/C18H12O2/c19-16(20)10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)18(13)17(11)12/h1-9H,10H2,(H,19,20)
InChIKey
SDJCLYBBPUHKCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
81.49
TPSA
37.3

LogP / Solubility

WLOGP
4.21
MLOGP
3.71
XLogP3
4.5
Consensus LogP
4.14
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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