2-aminopyridine-3-carbaldehyde

• ChemBase ID: 16241
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1(c(C=O)cccn1)N
• Canonical SMILES: O=Cc1cccnc1N
• InChI: InChI=1S/C6H6N2O/c7-6-5(4-9)2-1-3-8-6/h1-4H,(H2,7,8)
• InChIKey: NXMFJCRMSDRXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-3-carbaldehyde
• IUPAC Traditional name: 2-aminopyridine-3-carbaldehyde
• Synonyms: 2-Aminopyridine-3-carboxaldehyde; 2-Aminonicotinaldehyde; 2-Amino-3-pyridinecarboxaldehyde; 2-Amino-3-formylpyridine; 2-Aminopyridine-3-carboxaldehyde; 2-Aminonicotinaldehyde 98%; 2-Aminonicotinaldehyde; 2-Amino-3-pyridinecarboxaldehyde; 2-Amino-pyridine-3-carbaldehyde; 2-aminopyridine-3-carbaldehyde; 2-AMINO-3-FORMYLPYRIDINE; 2-氨基吡啶-3-甲醛; 2-氨基-3-吡啶甲醛

Database IDs

• CAS Number: 7521-41-7
• EC Number: 000-000-0
• MDL Number: MFCD01830382
• Beilstein Number: 109598
• PubChem SID: 24883006; 160979548
• PubChem CID: 737633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46514416
• LogD (pH = 7.4): 0.87434363
• Log P: 0.8836073
• Molar Refractivity: 35.499 cm^3
• Polarizability: 12.474505 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102.6-102.7°C; 93 - 97 °C; 98 - 102°C; 98-102 °C(lit.); 98-102°C; 99-102°C
• Hydrophobicity(logP): 0.493

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - 639109

Packaging
1, 5 g in glass bottle