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CAS 118018-45-4 2-Methyl-1,1′-binaphthalene molecular structure lightbox
CAS RN: 118018-45-4

2-Methyl-1,1′-binaphthalene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260102 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118018-45-4
  • Purity/Analytical Methods: >99.0%
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118018-45-4 / 2-methyl-1-naphthalen-1-ylnaphthalene

2-methyl-1,1'-Binaphthalene | (R)-2-Methyl-1,1'-binaphthalene | 2-Methyl-1-naphthalen-1-ylnaphthalene

Standard CAS: 118018-45-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118018-45-4
Multi CAS
No
Molecular Formula
C21H16
Molecular Weight
268.400000
Exact Mass
268.125201
SMILES
CC1=C(C2=CC=CC=C2C=C1)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H16/c1-15-13-14-17-8-3-5-11-19(17)21(15)20-12-6-9-16-7-2-4-10-18(16)20/h2-14H,1H3
InChIKey
YJFPWGKKKSWQKZ-UHFFFAOYSA-N
Synonyms
2-methyl-1,1'-Binaphthalene (R)-2-Methyl-1,1'-binaphthalene 2-Methyl-1-naphthalen-1-ylnaphthalene (S)-2-Methyl-1,1'-binaphthyl methylbinaphthalene

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
20
Fraction Csp3
0.05
Rotatable bonds
1
Molar refractivity
91.63
TPSA
0.0000

LogP / Solubility

WLOGP
5.97
MLOGP
5.26
XLogP3
6.4
Consensus LogP
5.88
Log S (ESOL)
-5.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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