1-(4-carbamimidamidobutyl)guanidine; sulfuric acid

• ChemBase ID: 104117
• Molecular Formular: C6H18N6O4S
• Molecular Mass: 270.30992
• Monoisotopic Mass: 270.11102409
• SMILES: NC(=N)NCCCCNC(=N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCCCCNC(=N)N
• InChI: InChI=1S/C6H16N6.H2O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-5(2,3)4/h1-4H2,(H4,7,8,11)(H4,9,10,12);(H2,1,2,3,4)
• InChIKey: RWTGFMPOODRXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-carbamimidamidobutyl)guanidine; sulfuric acid
• IUPAC Traditional name: arcaine; sulfuric acid
• Synonyms: 1,4-Diguanidinobutane; ARCAINE; ARCAINE SULFATE; 1,4-Diguanidinobutane sulfate salt; Arcaine sulfate salt; 1,4-双胍基丁烷 硫酸盐; 魁蛤素 硫酸盐

Database IDs

• CAS Number: 36587-93-6; 14923-17-2
• MDL Number: MFCD00050545
• PubChem SID: 24277954; 162091483
• PubChem CID: 119020

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.3435473
• LogD (pH = 7.4): -6.3410063
• Log P: -1.5126618
• Molar Refractivity: 68.8078 cm^3
• Polarizability: 17.81326 Å^3
• Polar Surface Area: 123.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MF6550000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GRIN1(2902), GRIN2A(2903), GRIN2B(2904), GRIN2C(2905), GRIN2D(2906), GRINA(2907)

Product Information

• Empirical Formula (Hill Notation): C6H16N6 · H2O4S

DETAILS

MP Biomedicals - 05205961

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154794

(1,4-Diguanidinobutane) Sulfate Salt Crystalline NMDA antagonist

Sigma Aldrich - A0384

Biochem/physiol Actions
Potent antagonist at the polyamine site of the NMDA glutamate receptor.