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CAS 128753-68-4 BENZYL-N,N-DIISOPROPYLCHLOROPHOSPHORAMIDITE molecular structure lightbox
CAS RN: 128753-68-4

BENZYL-N,N-DIISOPROPYLCHLOROPHOSPHORAMIDITE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS128753-68-4
  • Purity/Analytical Methods: >99.0%
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128753-68-4 / N-[chloro(phenylmethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

Standard CAS: 128753-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128753-68-4
Multi CAS
No
Molecular Formula
C13H21ClNOP
Molecular Weight
273.740000
Exact Mass
273.104929
SMILES
CC(C)N(C(C)C)P(OCC1=CC=CC=C1)Cl
InChI
InChI=1S/C13H21ClNOP/c1-11(2)15(12(3)4)17(14)16-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKey
CRONOPUTNCCWQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
76.12
TPSA
12.47

LogP / Solubility

WLOGP
4.79
MLOGP
4.22
XLogP3
4.1
Consensus LogP
4.37
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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