![CAS 1451057-21-8 (alpha2R,alpha2’R,1S)-alpha2-Ethenyl-alpha2’-phenyl-[1,1’-binaphthalene]-2,2’-dimethanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1451057-21-8.gif)
CAS RN: 1451057-21-8
(alpha2R,alpha2’R,1S)-alpha2-Ethenyl-alpha2’-phenyl-[1,1’-binaphthalene]-2,2’-dimethanol
- Product code: SSC-056484
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1451057-21-8 / (1R)-1-[1-[2-[(R)-hydroxy(phenyl)methyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-en-1-ol
Basic Information
CAS
1451057-21-8
Multi CAS
No
Molecular Formula
C30H24O2
Molecular Weight
416.500000
Exact Mass
416.177630
SMILES
C=C[C@H](C1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)[C@@H](C5=CC=CC=C5)O)O
InChI
InChI=1S/C30H24O2/c1-2-27(31)25-18-16-20-10-6-8-14-23(20)28(25)29-24-15-9-7-11-21(24)17-19-26(29)30(32)22-12-4-3-5-13-22/h2-19,27,30-32H,1H2/t27-,30-/m1/s1
InChIKey
LDGBPEULTMBSIR-POURPWNDSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
26
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.55
TPSA
40.46
LogP / Solubility
WLOGP
6.96
MLOGP
6.15
XLogP3
6.8
Consensus LogP
6.64
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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