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CAS 304698-96-2 H-HIS(1-TRT)-OTBU molecular structure lightbox
CAS RN: 304698-96-2

H-HIS(1-TRT)-OTBU

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS304698-96-2
  • Purity/Analytical Methods: >99.0%
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304698-96-2 / tert-butyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate

Standard CAS: 304698-96-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304698-96-2
Multi CAS
Yes
Molecular Formula
C29H31N3O2
Molecular Weight
453.600000
Exact Mass
453.241627
InChI
InChI=1S/C29H31N3O2/c1-28(2,3)34-27(33)26(30)19-25-20-32(21-31-25)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20-21,26H,19,30H2,1-3H3/t26-/m0/s1
InChIKey
BXLIDDXLXQZXMR-SANMLTNESA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
23
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
134.36
TPSA
70.14

LogP / Solubility

WLOGP
4.93
MLOGP
4.37
XLogP3
5.1
Consensus LogP
4.8
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.54
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
Yes
Log Kp (skin permeation)
-1.98

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
3.5

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