CAS RN: 168297-76-5
(S)-3-amino-2-methylbutan-2-ol
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS168297-76-5
- Purity/Analytical Methods: >99.0%
168297-76-5 / (3S)-3-amino-2-methylbutan-2-ol;hydrochloride
Basic Information
CAS
168297-76-5
Multi CAS
No
Molecular Formula
C5H14ClNO
Molecular Weight
139.620000
Exact Mass
139.076392
SMILES
C[C@@H](C(C)(C)O)N.Cl
InChI
InChI=1S/C5H13NO.ClH/c1-4(6)5(2,3)7;/h4,7H,6H2,1-3H3;1H/t4-;/m0./s1
InChIKey
YURXCUVDCIDDHM-WCCKRBBISA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.2
TPSA
46.25
LogP / Solubility
WLOGP
0.53
MLOGP
0.46
XLogP3
0.53
Consensus LogP
0.51
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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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