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CAS 1189921-12-7 Pyridoxine-[D3] HCl (Vitamin B6-[D3]) molecular structure lightbox
CAS RN: 1189921-12-7

Pyridoxine-[D3] HCl (Vitamin B6-[D3])

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Batchno.20250120 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1189921-12-7
  • Purity/Analytical Methods: >99.0%
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1189921-12-7 / 4,5-bis(hydroxymethyl)-2-(trideuteriomethyl)pyridin-3-ol;hydrochloride

RefChem:507600 | 4,5-Bis(hydroxymethyl)-2-(2H3)methylpyridin-3-ol hydrochloride | 110-384-2

Standard CAS: 1189921-12-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189921-12-7
Multi CAS
Yes
Molecular Formula
C8H12ClNO3
Molecular Weight
208.660000
Exact Mass
208.069401
SMILES
[2H]C([2H])([2H])C1=NC=C(C(=C1O)CO)CO.Cl
InChI
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H/i1D3;
InChIKey
ZUFQODAHGAHPFQ-NIIDSAIPSA-N
Synonyms
RefChem:507600 4,5-Bis(hydroxymethyl)-2-(2H3)methylpyridin-3-ol hydrochloride 110-384-2 Pyridoxine-d3 Hydrochloride Pyridoxine-d3 (hydrochloride)

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
49.73
TPSA
73.58

LogP / Solubility

WLOGP
0.5
MLOGP
0.44
XLogP3
0.5
Consensus LogP
0.48
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-3.62

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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