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CAS 129822-42-0 (4-METHOXY-2-METHYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 129822-42-0

(4-METHOXY-2-METHYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260328 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS129822-42-0
  • Purity/Analytical Methods: >99.0%
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129822-42-0 / tert-butyl N-(4-methoxy-2-methylphenyl)carbamate

Standard CAS: 129822-42-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129822-42-0
Multi CAS
No
Molecular Formula
C13H19NO3
Molecular Weight
237.290000
Exact Mass
237.136493
SMILES
CC1=C(C=CC(=C1)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H19NO3/c1-9-8-10(16-5)6-7-11(9)14-12(15)17-13(2,3)4/h6-8H,1-5H3,(H,14,15)
InChIKey
GGSUHLGRMHQMPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.59
TPSA
47.56

LogP / Solubility

WLOGP
3.35
MLOGP
2.95
XLogP3
2.7
Consensus LogP
3
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly 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)
-1.79

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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