7-benzyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 297188
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: C(c1ccccc1)n1c(cc2c1n(c(=O)n(c2=O)C)C)C(=O)O
• Canonical SMILES: O=c1n(C)c2n(Cc3ccccc3)c(cc2c(=O)n1C)C(=O)O
• InChI: InChI=1S/C16H15N3O4/c1-17-13-11(14(20)18(2)16(17)23)8-12(15(21)22)19(13)9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: SVWLLUUJATVFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 7-Benzyl-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid; 7-苄基-1,3-二甲基-2,4-二羰基-2,3,4,7-四氢-1H-吡咯并[2,3-d]嘧啶-6-羧酸

Database IDs

• CAS Number: 1086386-28-8
• MDL Number: MFCD11655626
• PubChem SID: 180682719
• PubChem CID: 46741420

CALCULATED PROPERTIES

• Acid pKa: 3.3765323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5803996
• LogD (pH = 7.4): -1.8791306
• Log P: 1.529598
• Molar Refractivity: 82.4438 cm^3
• Polarizability: 30.630693 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%