(2Z)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol

• ChemBase ID: 155095
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: C/C(=C/CNc1c2c(nc[nH]2)ncn1)/CO
• Canonical SMILES: OC/C(=C\CNc1ncnc2c1[nH]cn2)/C
• InChI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
• InChIKey: UZKQTCBAMSWPJD-UQCOIBPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol
• IUPAC Traditional name: zeatin
• Synonyms: 6-(4-Hydroxy-3-methyl-cis-2-butenylamino)purine; cis-Zeatin

Database IDs

• CAS Number: 32771-64-5
• MDL Number: MFCD00070217
• PubChem SID: 162249233; 24902168
• PubChem CID: 688597

CALCULATED PROPERTIES

• Acid pKa: 10.212545
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35780582
• LogD (pH = 7.4): -0.19445103
• Log P: -0.19129121
• Molar Refractivity: 64.6058 cm^3
• Polarizability: 22.937899 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C10H13N5O