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CAS 1199216-02-8 2-(methylamino)-1,3-thiazole-4-carboxylic acid(SALTDATA: 1.25H2O 0.15 NaCl) molecular structure lightbox
CAS RN: 1199216-02-8

2-(methylamino)-1,3-thiazole-4-carboxylic acid(SALTDATA: 1.25H2O 0.15 NaCl)

  • Product code: SSC-020708
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1199216-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1199216-02-8 / 2-(methylamino)-1,3-thiazole-4-carboxylic acid

2-(methylamino)-1,3-thiazole-4-carboxylic acid | DTXSID80661653 | RefChem:254284

Standard CAS: 1199216-02-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1199216-02-8
Multi CAS
Yes
Molecular Formula
C5H6N2O2S
Molecular Weight
158.180000
Exact Mass
158.014999
SMILES
CNC1=NC(=CS1)C(=O)O
InChI
InChI=1S/C5H6N2O2S/c1-6-5-7-3(2-10-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
NNIZZJACYYYSFG-UHFFFAOYSA-N
Synonyms
2-(methylamino)-1,3-thiazole-4-carboxylic acid DTXSID80661653 RefChem:254284 DTXCID20612402 831-696-1

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
38.62
TPSA
62.22

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
1.1
Consensus LogP
0.92
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.06

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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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