CAS RN: 1210348-34-7
EthanediaMide iMpurity A
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: SSC-022396
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: 10g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1210348-34-7 / tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;oxalic acid
tert-butyl N-((1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate, oxalic acid (1:1) | tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate, oxalic acid (1:1) | RefChem:894765
Basic Information
CAS
1210348-34-7
Multi CAS
Yes
Molecular Formula
C16H29N3O7
Molecular Weight
375.420000
Exact Mass
375.200550
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1N)C(=O)N(C)C.C(=O)(C(=O)O)O
InChI
InChI=1S/C14H27N3O3.C2H2O4/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6)/t9-,10-,11+;/m0./s1
InChIKey
IERZZGXDUZIMSC-PBDVDRNWSA-N
Synonyms
tert-butyl N-((1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate, oxalic acid (1:1)
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate, oxalic acid (1:1)
RefChem:894765
952-232-5
tert-Butyl ((1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl)carbamate oxalate
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
92.44
TPSA
159.26
LogP / Solubility
WLOGP
0.25
MLOGP
0.24
XLogP3
0.25
Consensus LogP
0.25
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312 (18.8%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (18.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501
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