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CAS 1464-33-1 4-methoxymethylpyridoxine molecular structure lightbox
CAS RN: 1464-33-1

4-methoxymethylpyridoxine

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  • Product code: starshine_CAS1464-33-1
  • Purity/Analytical Methods: >99.0%
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1464-33-1 / 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol

Standard CAS: 1464-33-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1464-33-1
Multi CAS
No
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
SMILES
CC1=NC=C(C(=C1O)COC)CO
InChI
InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3
InChIKey
SVINQHQHARVZFF-UHFFFAOYSA-N

Physical Properties

Melting Point
181 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.27
TPSA
62.58

LogP / Solubility

WLOGP
0.73
MLOGP
0.64
XLogP3
-0.9
Consensus LogP
0.16
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300+H330 (50%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501

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