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CAS 153451-34-4 (S)-N-tritylbut-3-en-2-aMine molecular structure lightbox
CAS RN: 153451-34-4

(S)-N-tritylbut-3-en-2-aMine

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251107 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS153451-34-4
  • Purity/Analytical Methods: >99.0%
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153451-34-4 / (2S)-N-tritylbut-3-en-2-amine

Standard CAS: 153451-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153451-34-4
Multi CAS
No
Molecular Formula
C23H23N
Molecular Weight
313.400000
Exact Mass
313.183050
SMILES
C[C@@H](C=C)NC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H23N/c1-3-19(2)24-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h3-19,24H,1H2,2H3/t19-/m0/s1
InChIKey
CECQIOLGVLJTEN-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
102
TPSA
12.03

LogP / Solubility

WLOGP
5.14
MLOGP
4.54
XLogP3
5.5
Consensus LogP
5.06
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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