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CAS 1780705-79-4 Carbamic acid, N-(3-amino-2,4-dimethylphenyl)-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1780705-79-4

Carbamic acid, N-(3-amino-2,4-dimethylphenyl)-, 1,1-dimethylethyl ester

  • Product code: SSC-078153
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1780705-79-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1780705-79-4 / tert-butyl N-(3-amino-2,4-dimethylphenyl)carbamate

Standard CAS: 1780705-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780705-79-4
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
SMILES
CC1=C(C(=C(C=C1)NC(=O)OC(C)(C)C)C)N
InChI
InChI=1S/C13H20N2O2/c1-8-6-7-10(9(2)11(8)14)15-12(16)17-13(3,4)5/h6-7H,14H2,1-5H3,(H,15,16)
InChIKey
FCGSABQFSBLFGK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.19
TPSA
64.35

LogP / Solubility

WLOGP
3.23
MLOGP
2.85
XLogP3
2.5
Consensus LogP
2.86
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-1.87

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
1.5

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