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CAS 110099-94-0 ASISCHEM A03574 molecular structure lightbox
CAS RN: 110099-94-0

ASISCHEM A03574

  • Product code: SSC-011332
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 25g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110099-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 1 In Stock Beijing Inquiry
25g >95% 1 In Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Shenzhen Inquiry

110099-94-0 / 2-methylsulfanylpyrimidine-5-carboxylic acid

2-(methylthio)pyrimidine-5-carboxylic acid | DTXSID70394488 | RefChem:254390

Standard CAS: 110099-94-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110099-94-0
Multi CAS
No
Molecular Formula
C6H6N2O2S
Molecular Weight
170.190000
Exact Mass
170.014999
SMILES
CSC1=NC=C(C=N1)C(=O)O
InChI
InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey
BIJIAHGQTQWGJB-UHFFFAOYSA-N
Synonyms
2-(methylthio)pyrimidine-5-carboxylic acid DTXSID70394488 RefChem:254390 DTXCID60345348 826-794-6

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
40.77
TPSA
63.08

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.6
Consensus LogP
0.76
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-3.12

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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