2-[(pyrimidin-2-yl)amino]ethan-1-ol

• ChemBase ID: 268467
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(ncccn1)NCCO
• Canonical SMILES: OCCNc1ncccn1
• InChI: InChI=1S/C6H9N3O/c10-5-4-9-6-7-2-1-3-8-6/h1-3,10H,4-5H2,(H,7,8,9)
• InChIKey: KTMJYEXQVZXYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyrimidin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(pyrimidin-2-ylamino)ethanol
• Synonyms: 2-(pyrimidin-2-ylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD11117713
• PubChem SID: 164324377
• PubChem CID: 572714

CALCULATED PROPERTIES

• Acid pKa: 14.735563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4921398
• LogD (pH = 7.4): -0.4888446
• Log P: -0.4888024
• Molar Refractivity: 39.1544 cm^3
• Polarizability: 14.006322 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%