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CAS 187610-67-9 1-(BOC-AMINO)-1-HYDROXYMETHYLCYCLOHEXANE molecular structure lightbox
CAS RN: 187610-67-9

1-(BOC-AMINO)-1-HYDROXYMETHYLCYCLOHEXANE

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Batchno.20250123 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS187610-67-9
  • Purity/Analytical Methods: >99.0%
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187610-67-9 / tert-butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate

Standard CAS: 187610-67-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
187610-67-9
Multi CAS
No
Molecular Formula
C12H23NO3
Molecular Weight
229.320000
Exact Mass
229.167794
SMILES
CC(C)(C)OC(=O)NC1(CCCCC1)CO
InChI
InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-12(9-14)7-5-4-6-8-12/h14H,4-9H2,1-3H3,(H,13,15)
InChIKey
GVQRDYUYIXDJSG-UHFFFAOYSA-N

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
62.27
TPSA
58.56

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
1.9
Consensus LogP
2.02
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.55

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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