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CAS 177024-62-3 CREATINE CITRATE molecular structure lightbox
CAS RN: 177024-62-3

CREATINE CITRATE

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Batchno.20260625 100g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS177024-62-3
  • Purity/Analytical Methods: >99.0%
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177024-62-3 / 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

Standard CAS: 177024-62-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177024-62-3
Multi CAS
No
Molecular Formula
C10H17N3O9
Molecular Weight
323.260000
Exact Mass
323.096479
SMILES
CN(CC(=O)O)C(=N)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C6H8O7.C4H9N3O2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-7(4(5)6)2-3(8)9/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2H2,1H3,(H3,5,6)(H,8,9)
InChIKey
MBBREGJRSROLGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
7
Molar refractivity
69.27
TPSA
222.54

LogP / Solubility

WLOGP
-2.35
MLOGP
-2.06
XLogP3
-2.35
Consensus LogP
-2.25
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.65
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)
-6.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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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