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CAS 174078-98-9 Carbamic acid, (4,5-dimethyl-3-isoxazolyl)-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 174078-98-9

Carbamic acid, (4,5-dimethyl-3-isoxazolyl)-, 1,1-dimethylethyl ester (9CI)

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260321 100mg In stock Shanghai Inquiry
Batchno.20260127 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20251010 1g Out of stock Inquiry
Batchno.20260224 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS174078-98-9
  • Purity/Analytical Methods: >99.0%
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174078-98-9 / tert-butyl N-(4,5-dimethyl-1,2-oxazol-3-yl)carbamate

Standard CAS: 174078-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174078-98-9
Multi CAS
No
Molecular Formula
C10H16N2O3
Molecular Weight
212.250000
Exact Mass
212.116092
SMILES
CC1=C(ON=C1NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C10H16N2O3/c1-6-7(2)15-12-8(6)11-9(13)14-10(3,4)5/h1-5H3,(H,11,12,13)
InChIKey
PLQFNMSPAPPXFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.83
TPSA
64.36

LogP / Solubility

WLOGP
2.64
MLOGP
2.32
XLogP3
2
Consensus LogP
2.32
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

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

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