CAS RN: 1021919-45-8
TRANS-(4-HYDROXY-CYCLOHEXYLMETHYL)-CARBAMIC ACID TERT-BUTYL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260422 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1021919-45-8
- Purity/Analytical Methods: >99.0%
1021919-45-8 / tert-butyl N-[(4-hydroxycyclohexyl)methyl]carbamate
tert-Butyl ((4-hydroxycyclohexyl)methyl)carbamate | trans-n-boc-4-aminomethyl-cyclohexanol | tert-Butyl ((trans-4-hydroxycyclohexyl)methyl)carbamate
Basic Information
CAS
1021919-45-8
Multi CAS
Yes
Molecular Formula
C12H23NO3
Molecular Weight
229.320000
Exact Mass
229.167794
SMILES
CC(C)(C)OC(=O)NCC1CCC(CC1)O
InChI
InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-8-9-4-6-10(14)7-5-9/h9-10,14H,4-8H2,1-3H3,(H,13,15)
InChIKey
XWYVCQSOGJIMPK-UHFFFAOYSA-N
Synonyms
tert-Butyl ((4-hydroxycyclohexyl)methyl)carbamate
trans-n-boc-4-aminomethyl-cyclohexanol
tert-Butyl ((trans-4-hydroxycyclohexyl)methyl)carbamate
TERT-BUTYL (4-HYDROXYCYCLOHEXYL)METHYLCARBAMATE
tert-butyl N-[(4-hydroxycyclohexyl)methyl]carbamate
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.2
TPSA
58.56
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
1.8
Consensus LogP
1.89
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): 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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