CAS RN: 17016-89-6
L-VALINOL HYDROCHLORIDE
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS17016-89-6
- Purity/Analytical Methods: >99.0%
17016-89-6 / (2S)-2-amino-3-methylbutan-1-ol;hydrochloride
Basic Information
CAS
17016-89-6
Multi CAS
No
Molecular Formula
C5H14ClNO
Molecular Weight
139.620000
Exact Mass
139.076392
SMILES
CC(C)[C@@H](CO)N.Cl
InChI
InChI=1S/C5H13NO.ClH/c1-4(2)5(6)3-7;/h4-5,7H,3,6H2,1-2H3;1H/t5-;/m1./s1
InChIKey
CYONGLLQMUYOPP-NUBCRITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.15
TPSA
46.25
LogP / Solubility
WLOGP
0.38
MLOGP
0.33
XLogP3
0.38
Consensus LogP
0.36
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.13
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)
-3.3
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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