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CAS 1621627-47-1 (R)-2-Hydroxy-3-(diphenylphosphino)-2’-[(S)-hydroxy(phenyl)methyl]-[1,1’-binaphthalene] molecular structure lightbox
CAS RN: 1621627-47-1

(R)-2-Hydroxy-3-(diphenylphosphino)-2’-[(S)-hydroxy(phenyl)methyl]-[1,1’-binaphthalene]

  • Product code: SSC-069716
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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 1621627-47-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.5g ≥95% 0 Out of Stock Hong Kong Inquiry

1621627-47-1 / 3-diphenylphosphanyl-1-[2-[(S)-hydroxy(phenyl)methyl]naphthalen-1-yl]naphthalen-2-ol

Standard CAS: 1621627-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1621627-47-1
Multi CAS
No
Molecular Formula
C39H29O2P
Molecular Weight
560.600000
Exact Mass
560.190517
SMILES
C1=CC=C(C=C1)[C@@H](C2=C(C3=CC=CC=C3C=C2)C4=C(C(=CC5=CC=CC=C54)P(C6=CC=CC=C6)C7=CC=CC=C7)O)O
InChI
InChI=1S/C39H29O2P/c40-38(28-15-4-1-5-16-28)34-25-24-27-14-10-12-22-32(27)36(34)37-33-23-13-11-17-29(33)26-35(39(37)41)42(30-18-6-2-7-19-30)31-20-8-3-9-21-31/h1-26,38,40-41H/t38-/m0/s1
InChIKey
XQPCCSXKZVITFS-LHEWISCISA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
38
Fraction Csp3
0.03
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
177.76
TPSA
40.46

LogP / Solubility

WLOGP
8.21
MLOGP
7.26
XLogP3
9.2
Consensus LogP
8.22
Log S (ESOL)
-8.76
Class (ESOL)
Insoluble
Log S (Ali)
-10.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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