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CAS 179051-72-0 1,1-DIMETHYLETHYL [2-AMINO-1-(PHENYLMETHYL)ETHYL]CARBAMATE molecular structure lightbox
CAS RN: 179051-72-0

1,1-DIMETHYLETHYL [2-AMINO-1-(PHENYLMETHYL)ETHYL]CARBAMATE

  • Product code: SSC-079758
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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: 0.1g, 0.25g, 1g, 5g
  • 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 179051-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

179051-72-0 / tert-butyl N-(1-amino-3-phenylpropan-2-yl)carbamate

Standard CAS: 179051-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179051-72-0
Multi CAS
No
Molecular Formula
C14H22N2O2
Molecular Weight
250.340000
Exact Mass
250.168128
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)CN
InChI
InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-12(10-15)9-11-7-5-4-6-8-11/h4-8,12H,9-10,15H2,1-3H3,(H,16,17)
InChIKey
LHZRJEOMDFKIJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.36
TPSA
64.35

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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