3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

• ChemBase ID: 54880
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C(C2C(C2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1C2CC2CN1c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H12N4O2/c17-12(18)9-8-3-6(8)4-16(9)11-7-1-2-13-10(7)14-5-15-11/h1-2,5-6,8-9H,3-4H2,(H,17,18)(H,13,14,15)
• InChIKey: BTIWWQLQHOVKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• IUPAC Traditional name: 3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• Synonyms: 3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-azabicyclo[3.1.0]hexane-2-carboxylic acid; 3-{7H-Pyrrolo[2,3-d]pyrimidin-4-yl}-3-azabicyclo-[3.1.0]hexane-2-carboxylic acid

Database IDs

• MDL Number: MFCD18904314
• PubChem SID: 162059643
• PubChem CID: 56773416

CALCULATED PROPERTIES

• Acid pKa: 3.7677631
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0462424
• LogD (pH = 7.4): -1.4549963
• Log P: -1.0309216
• Molar Refractivity: 64.4144 cm^3
• Polarizability: 24.362946 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 184 °C; 183-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%