N-benzyl-7H-purin-6-amine hydrochloride

• ChemBase ID: 133885
• Molecular Formular: C12H12ClN5
• Molecular Mass: 261.71018
• Monoisotopic Mass: 261.07812309
• SMILES: c1ccc(cc1)CNc1c2c(nc[nH]2)ncn1.Cl
• Canonical SMILES: c1ccc(cc1)CNc1ncnc2c1[nH]cn2.Cl
• InChI: InChI=1S/C12H11N5.ClH/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;/h1-5,7-8H,6H2,(H2,13,14,15,16,17);1H
• InChIKey: VQVCNMLGIVVDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7H-purin-6-amine hydrochloride
• IUPAC Traditional name: 6-benzylaminopurine hydrochloride
• Synonyms: BA; 6-Benzylaminopurine hydrochloride; N6-苄基腺嘌呤; 6-苄氨基嘌呤 盐酸盐

Database IDs

• CAS Number: 162714-86-5
• MDL Number: MFCD09265275
• PubChem SID: 24891880; 162228162
• PubChem CID: 11322970

CALCULATED PROPERTIES

• Acid pKa: 10.210424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.287341
• LogD (pH = 7.4): 1.4495655
• Log P: 1.4527069
• Molar Refractivity: 68.3255 cm^3
• Polarizability: 24.775473 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Suitability: plant cell culture tested

DETAILS

Sigma Aldrich - B5920

Biochem/physiol Actions
A cytokinin which stimulates plant growth and development. Across kingdoms, cytokinins were studied on isolated rat atria, and benzylaminopurine was the most potent at eliciting a positive inotropic effect.1