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CAS 179684-02-7 N-BOC-D/L-NORVALINOL molecular structure lightbox
CAS RN: 179684-02-7

N-BOC-D/L-NORVALINOL

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  • Product code: starshine_CAS179684-02-7
  • Purity/Analytical Methods: >99.0%
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179684-02-7 / tert-butyl N-(1-hydroxypentan-2-yl)carbamate

Standard CAS: 179684-02-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179684-02-7
Multi CAS
No
Molecular Formula
C10H21NO3
Molecular Weight
203.280000
Exact Mass
203.152144
SMILES
CCCC(CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H21NO3/c1-5-6-8(7-12)11-9(13)14-10(2,3)4/h8,12H,5-7H2,1-4H3,(H,11,13)
InChIKey
GCBVZHIDLDHLOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.15
TPSA
58.56

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.6
Consensus LogP
1.58
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.77

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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