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CAS 1442645-05-7 (S)-3,3′-Bis(3,5-di-tert-butylphenyl)-1,1′-binapthyl-2,2′-diyl hydrogenphosphate molecular structure lightbox
CAS RN: 1442645-05-7

(S)-3,3′-Bis(3,5-di-tert-butylphenyl)-1,1′-binapthyl-2,2′-diyl hydrogenphosphate

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5 package records4 with current stock1 grade group
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Batchno.20250622 100mg In stock Shanghai Inquiry
Batchno.20260315 1g In stock Shanghai Inquiry
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Batchno.20250806 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1442645-05-7
  • Purity/Analytical Methods: >99.0%
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1442645-05-7 / 10,16-bis(3,5-ditert-butylphenyl)-13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

Standard CAS: 1442645-05-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1442645-05-7
Multi CAS
No
Molecular Formula
C48H53O4P
Molecular Weight
724.900000
Exact Mass
724.368147
SMILES
CC(C)(C)C1=CC(=CC(=C1)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C48H53O4P/c1-45(2,3)33-21-31(22-34(27-33)46(4,5)6)39-25-29-17-13-15-19-37(29)41-42-38-20-16-14-18-30(38)26-40(44(42)52-53(49,50)51-43(39)41)32-23-35(47(7,8)9)28-36(24-32)48(10,11)12/h13-28H,1-12H3,(H,49,50)
InChIKey
GEIVXBCFEGGBDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
32
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
223.64
TPSA
55.76

LogP / Solubility

WLOGP
14.06
MLOGP
12.43
XLogP3
14.8
Consensus LogP
13.76
Log S (ESOL)
-13.5
Class (ESOL)
Insoluble
Log S (Ali)
-15.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.28
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)
2.84

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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