![CAS 157394-45-1 Carbamic acid, [(1S,2S)-2-hydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/157394-45-1.gif)
CAS RN: 157394-45-1
Carbamic acid, [(1S,2S)-2-hydroxy-1-methylpropyl]-, 1,1-dimethylethyl ester
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS157394-45-1
- Purity/Analytical Methods: >99.0%
157394-45-1 / tert-butyl N-[(2S,3S)-3-hydroxybutan-2-yl]carbamate
Basic Information
CAS
157394-45-1
Multi CAS
No
Molecular Formula
C9H19NO3
Molecular Weight
189.250000
Exact Mass
189.136493
SMILES
C[C@@H]([C@H](C)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C9H19NO3/c1-6(7(2)11)10-8(12)13-9(3,4)5/h6-7,11H,1-5H3,(H,10,12)/t6-,7-/m0/s1
InChIKey
CHYWVAGOJXWXIK-BQBZGAKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.51
TPSA
58.56
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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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