1-{8-[(8-carbamimidamidooctyl)amino]octyl}guanidine

• ChemBase ID: 157750
• Molecular Formular: C18H41N7
• Molecular Mass: 355.56504
• Monoisotopic Mass: 355.34234435
• SMILES: C(CCCCNC(=N)N)CCCNCCCCCCCCNC(=N)N
• Canonical SMILES: NC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N
• InChI: InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
• InChIKey: RONFGUROBZGJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-[(8-carbamimidamidooctyl)amino]octyl}guanidine
• IUPAC Traditional name: guazatine
• Synonyms: Guazatine acetate salt; 双胍辛胺 乙酸盐

Database IDs

• CAS Number: 115044-19-4
• MDL Number: MFCD01724079
• Beilstein Number: 1995978
• PubChem SID: 162251887
• PubChem CID: 3526

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -5.8112555
• LogD (pH = 7.4): -5.5366545
• Log P: 2.2568066
• Molar Refractivity: 127.8502 cm^3
• Polarizability: 41.40696 Å^3
• Polar Surface Area: 135.83 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21/22-26-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H330-H400
• GHS Precautionary statements: P260-P273-P280-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 37915

Legal Information
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