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CAS 1909326-26-6 tert-butyl N-(1-carbamimidoyl-1-methylethyl)carbamate molecular structure lightbox
CAS RN: 1909326-26-6

tert-butyl N-(1-carbamimidoyl-1-methylethyl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1909326-26-6
  • Purity/Analytical Methods: >99.0%
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1909326-26-6 / acetic acid;tert-butyl N-(1-amino-1-imino-2-methylpropan-2-yl)carbamate

Standard CAS: 1909326-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1909326-26-6
Multi CAS
No
Molecular Formula
C11H23N3O4
Molecular Weight
261.320000
Exact Mass
261.168856
SMILES
CC(=O)O.CC(C)(C)OC(=O)NC(C)(C)C(=N)N
InChI
InChI=1S/C9H19N3O2.C2H4O2/c1-8(2,3)14-7(13)12-9(4,5)6(10)11;1-2(3)4/h1-5H3,(H3,10,11)(H,12,13);1H3,(H,3,4)
InChIKey
WEUYWSVAFWFWCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
68.67
TPSA
125.5

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.32
Consensus LogP
1.27
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

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)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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