methyl 5-aminopyridine-3-carboxylate

• ChemBase ID: 67927
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(c1cc(cnc1)N)OC
• Canonical SMILES: COC(=O)c1cncc(c1)N
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,8H2,1H3
• InChIKey: MBGSRKHDEJNWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-aminopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-aminopyridine-3-carboxylate
• Synonyms: Methyl 5-aminonicotinate; Methyl 5-aminopyridine-3-carboxylate; Methyl 5-aminonicotinate; 5-Aminonicotinic acid methyl ester; Methyl 5-aminopyridine-3-carboxylate; methyl 5-aminopyridine-3-carboxylate; 5-氨基烟酸甲酯; 5-氨基吡啶-3-羧酸甲酯

Database IDs

• CAS Number: 36052-25-2
• MDL Number: MFCD04038688
• Beilstein Number: 128569
• PubChem SID: 162033662
• PubChem CID: 1514432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.075610496
• LogD (pH = 7.4): -0.06994838
• Log P: -0.0698756
• Molar Refractivity: 40.6268 cm^3
• Polarizability: 15.025372 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.511

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.5% (HPLC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 672629

Packaging
1 g in poly tube
5 g in poly bottle