CAS RN: 1179377-17-3
(4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-acetic acid hydrochloride
- Product code: SSC-017797
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: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1179377-17-3 / 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetic acid;hydrochloride
2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid hydrochloride | RefChem:456034 | 822-506-8
Basic Information
CAS
1179377-17-3
Multi CAS
Yes
Molecular Formula
C8H11ClN2O3
Molecular Weight
218.640000
Exact Mass
218.045820
SMILES
CC1=CC(=NC(=O)N1CC(=O)O)C.Cl
InChI
InChI=1S/C8H10N2O3.ClH/c1-5-3-6(2)10(4-7(11)12)8(13)9-5;/h3H,4H2,1-2H3,(H,11,12);1H
InChIKey
RBQZRNSVTXATNR-UHFFFAOYSA-N
Synonyms
2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid hydrochloride
RefChem:456034
822-506-8
(4,6-DIMETHYL-2-OXO-2H-PYRIMIDIN-1-YL)-ACETIC ACID HYDROCHLORIDE
2-(4,6-Dimethyl-2-oxopyrimidin-1(2H)-yl)acetic acid hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.85
TPSA
72.19
LogP / Solubility
WLOGP
0.37
MLOGP
0.32
XLogP3
0.37
Consensus LogP
0.35
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.79
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)
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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