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CAS 457631-44-6 [4-(2-AMINO-ETHYL)-PHENYL]-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 457631-44-6

[4-(2-AMINO-ETHYL)-PHENYL]-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-153406
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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 457631-44-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

457631-44-6 / tert-butyl N-[4-(2-aminoethyl)phenyl]carbamate

Standard CAS: 457631-44-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
457631-44-6
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
InChI
InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-11-6-4-10(5-7-11)8-9-14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
InChIKey
ALQCTARTWPEZTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.06
TPSA
64.35

LogP / Solubility

WLOGP
2.53
MLOGP
2.23
XLogP3
1.8
Consensus LogP
2.19
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.36

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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