[email protected]
CAS 1257525-77-1 Thiamine-[13C4].Hydrochloride molecular structure lightbox
CAS RN: 1257525-77-1

Thiamine-[13C4].Hydrochloride

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 2mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1257525-77-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1257525-77-1 / 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-(113C)methyl-(2,4,5-13C3)1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

Standard CAS: 1257525-77-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257525-77-1
Multi CAS
No
Molecular Formula
C12H18Cl2N4OS
Molecular Weight
341.240000
Exact Mass
340.071257
SMILES
CC1=NC=C(C(=N1)N)C[N+]2=[13CH]S[13C](=[13C]2[13CH3])CCO.Cl.[Cl-]
InChI
InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1/i1+1,7+1,8+1,11+1;;
InChIKey
DPJRMOMPQZCRJU-VJFONHOHSA-M

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.57
TPSA
75.91

LogP / Solubility

WLOGP
-1.97
MLOGP
-1.71
XLogP3
-1.97
Consensus LogP
-1.88
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us