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

• ChemBase ID: 296934
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: Cn1c2c(cc(n2CCCOC)C(=O)O)c(=O)n(c1=O)C
• Canonical SMILES: COCCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)O
• InChI: InChI=1S/C13H17N3O5/c1-14-10-8(11(17)15(2)13(14)20)7-9(12(18)19)16(10)5-4-6-21-3/h7H,4-6H2,1-3H3,(H,18,19)
• InChIKey: OUBHLDWBXNFBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 7-(3-Methoxypropyl)-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid; 7-(3-甲氧基丙基)-13-二甲基-2,4-二羰基-2,3,4,7-四氢-1H-吡咯[2,3-d]嘧啶-6-羧酸

Database IDs

• CAS Number: 1086386-36-8
• MDL Number: MFCD11655631
• PubChem SID: 180682465
• PubChem CID: 46741424

CALCULATED PROPERTIES

• Acid pKa: 3.3795357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2890205
• LogD (pH = 7.4): -3.5898886
• Log P: -0.18189085
• Molar Refractivity: 73.7401 cm^3
• Polarizability: 27.370234 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°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%