CAS RN: 1217836-22-0
cis (1S,4S)-1-Azido-4-(3,4-Dichlorophenyl)-1,2,3,4-tertahydro-naphthalene-D4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260614 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1217836-22-0
- Purity/Analytical Methods: >99.0%
1217836-22-0 / (1S,4S)-4-azido-1,3,3,4-tetradeuterio-1-(3,4-dichlorophenyl)-2H-naphthalene
Basic Information
CAS
1217836-22-0
Multi CAS
No
Molecular Formula
C16H13Cl2N3
Molecular Weight
322.200000
Exact Mass
321.073760
SMILES
[2H][C@]1(CC([C@](C2=CC=CC=C21)([2H])N=[N+]=[N-])([2H])[2H])C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H13Cl2N3/c17-14-7-5-10(9-15(14)18)11-6-8-16(20-21-19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8H2/t11-,16-/m0/s1/i8D2,11D,16D
InChIKey
BZXFWGVELNPVDR-RWUQOIEJSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
85.87
TPSA
48.76
LogP / Solubility
WLOGP
6.27
MLOGP
5.53
XLogP3
6.3
Consensus LogP
6.03
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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