CAS RN: 1391731-16-0
N-Boc-(1S, 2R)-diaminocyclohexane (R)-Hydroxyphenylaceticacid salt
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260630 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1391731-16-0
- Purity/Analytical Methods: >99.0%
1391731-16-0 / tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;(2R)-2-hydroxy-2-phenylacetic acid
Basic Information
CAS
1391731-16-0
Multi CAS
No
Molecular Formula
C19H30N2O5
Molecular Weight
366.500000
Exact Mass
366.215472
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.C1=CC=C(C=C1)[C@H](C(=O)O)O
InChI
InChI=1S/C11H22N2O2.C8H8O3/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;9-7(8(10)11)6-4-2-1-3-5-6/h8-9H,4-7,12H2,1-3H3,(H,13,14);1-5,7,9H,(H,10,11)/t8-,9+;7-/m11/s1
InChIKey
HAQTXHODPIHEOH-YOTSKVBOSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
98.64
TPSA
121.88
LogP / Solubility
WLOGP
2.59
MLOGP
2.3
XLogP3
2.59
Consensus LogP
2.49
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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