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CAS 1173836-08-2 (R)-(+)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(S)-1-phenylethyl]-1-phthalazinamine molecular structure lightbox
CAS RN: 1173836-08-2

(R)-(+)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(S)-1-phenylethyl]-1-phthalazinamine

  • Product code: SSC-017217
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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: 1g
  • 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 1173836-08-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1173836-08-2 / 4-(2-diphenylphosphanylnaphthalen-1-yl)-N-[(1S)-1-phenylethyl]phthalazin-1-amine

(R)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(R)-1-phenylethyl]-1-phthalazinamine | MFCD09264274 | (S)-(-)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(R)-1-phenylethyl]-1-phthalazinamine

Standard CAS: 1173836-08-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1173836-08-2
Multi CAS
Yes
Molecular Formula
C38H30N3P
Molecular Weight
559.600000
Exact Mass
559.217735
SMILES
C[C@@H](C1=CC=CC=C1)NC2=NN=C(C3=CC=CC=C32)C4=C(C=CC5=CC=CC=C54)P(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C38H30N3P/c1-27(28-15-5-2-6-16-28)39-38-34-24-14-13-23-33(34)37(40-41-38)36-32-22-12-11-17-29(32)25-26-35(36)42(30-18-7-3-8-19-30)31-20-9-4-10-21-31/h2-27H,1H3,(H,39,41)/t27-/m0/s1
InChIKey
HCEVCINOBTVHOF-MHZLTWQESA-N
Synonyms
(R)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(R)-1-phenylethyl]-1-phthalazinamine MFCD09264274 (S)-(-)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(R)-1-phenylethyl]-1-phthalazinamine (S)-4-[2-(Diphenylphosphino)-1-naphthalenyl]-N-[(R)-1-phenylethyl]-1-phthalazinamine (R,R)-PINAP

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
38
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
179.67
TPSA
37.81

LogP / Solubility

WLOGP
8.38
MLOGP
7.42
XLogP3
8.9
Consensus LogP
8.23
Log S (ESOL)
-8.8
Class (ESOL)
Insoluble
Log S (Ali)
-10.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.09
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.18

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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