[email protected]
CAS 1111598-02-7 (2-Amino-1-cyclohexyl-ethyl)-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1111598-02-7

(2-Amino-1-cyclohexyl-ethyl)-carbamic acid tert-butyl ester

  • Product code: SSC-012016
GET A QUOTE
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
Request Bulk Quote

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 1111598-02-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1111598-02-7 / tert-butyl N-(2-amino-1-cyclohexylethyl)carbamate

tert-butyl N-(2-amino-1-cyclohexylethyl)carbamate | RefChem:895610 | 995-969-8

Standard CAS: 1111598-02-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1111598-02-7
Multi CAS
No
Molecular Formula
C13H26N2O2
Molecular Weight
242.360000
Exact Mass
242.199428
SMILES
CC(C)(C)OC(=O)NC(CN)C1CCCCC1
InChI
InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h10-11H,4-9,14H2,1-3H3,(H,15,16)
InChIKey
VNULYAAMWXJKNO-UHFFFAOYSA-N
Synonyms
tert-butyl N-(2-amino-1-cyclohexylethyl)carbamate RefChem:895610 995-969-8 tert-Butyl (2-amino-1-cyclohexylethyl)carbamate MFCD11226394

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.79
TPSA
64.35

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us