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CAS 1160436-95-2 tert-Butyl (3-(diMethylaMino)phenyl)carbaMate molecular structure lightbox
CAS RN: 1160436-95-2

tert-Butyl (3-(diMethylaMino)phenyl)carbaMate

  • Product code: SSC-016121
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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 1160436-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1160436-95-2 / tert-butyl N-[3-(dimethylamino)phenyl]carbamate

tert-Butyl (3-(dimethylamino)phenyl)carbamate | tert-butyl N-[3-(dimethylamino)phenyl]carbamate | MFCD24193076

Standard CAS: 1160436-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160436-95-2
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
SMILES
CC(C)(C)OC(=O)NC1=CC(=CC=C1)N(C)C
InChI
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)14-10-7-6-8-11(9-10)15(4)5/h6-9H,1-5H3,(H,14,16)
InChIKey
XYXNWDMQJOHFOJ-UHFFFAOYSA-N
Synonyms
tert-Butyl (3-(dimethylamino)phenyl)carbamate tert-butyl N-[3-(dimethylamino)phenyl]carbamate MFCD24193076 Carbamic acid, N-[3-(dimethylamino)phenyl]-, 1,1-dimethylethyl ester SCHEMBL16709839

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
70.63
TPSA
41.57

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
2.7
Consensus LogP
2.84
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-1.96

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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