2-amino-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36430
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1ccc2c(c1)c(=O)c(c(o2)N)C=O
• Canonical SMILES: O=Cc1c(N)oc2c(c1=O)cccc2
• InChI: InChI=1S/C10H7NO3/c11-10-7(5-12)9(13)6-3-1-2-4-8(6)14-10/h1-5H,11H2
• InChIKey: TVGIYZVZBKAJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 2-amino-4-oxochromene-3-carbaldehyde
• Synonyms: 2-Amino-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 2-Amino-3-formylchromone; 2-Amino-4-oxo-4H-chromene-3-carbaldehyde; 2-氨基-4-氧代-4H-1-苯并吡喃-3-甲醛; 2-氨基-3-甲酰色酮

Database IDs

• CAS Number: 61424-76-8
• MDL Number: MFCD00191735
• PubChem SID: 24865040; 160999737
• PubChem CID: 735928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59690005
• LogD (pH = 7.4): 0.596908
• Log P: 0.59690803
• Molar Refractivity: 59.373 cm^3
• Polarizability: 18.6856 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C; 249 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.699

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H7NO3

DETAILS

Sigma Aldrich - 402028

Packaging
1 g in glass bottle