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CAS 1281985-77-0 (S)-2-Hydroxy-2’-[(R)-hydroxy(o-tolyl)methyl]-[1,1’-binaphthalene] molecular structure lightbox
CAS RN: 1281985-77-0

(S)-2-Hydroxy-2’-[(R)-hydroxy(o-tolyl)methyl]-[1,1’-binaphthalene]

  • Product code: SSC-035520
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1281985-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.5g ≥95% 0 Out of Stock Beijing Inquiry

1281985-77-0 / 1-[2-[(R)-hydroxy-(2-methylphenyl)methyl]naphthalen-1-yl]naphthalen-2-ol

Standard CAS: 1281985-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1281985-77-0
Multi CAS
No
Molecular Formula
C28H22O2
Molecular Weight
390.500000
Exact Mass
390.161980
SMILES
CC1=CC=CC=C1[C@H](C2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)O)O
InChI
InChI=1S/C28H22O2/c1-18-8-2-5-11-21(18)28(30)24-16-14-19-9-3-6-12-22(19)26(24)27-23-13-7-4-10-20(23)15-17-25(27)29/h2-17,28-30H,1H3/t28-/m1/s1
InChIKey
FMVMKRNTIVSKJE-MUUNZHRXSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
26
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
123.8
TPSA
40.46

LogP / Solubility

WLOGP
6.76
MLOGP
5.97
XLogP3
6.9
Consensus LogP
6.54
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
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)
-0.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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