[(2-aminoethyl)sulfanyl]methanimidamide dihydrobromide

• ChemBase ID: 102218
• Molecular Formular: C3H11Br2N3S
• Molecular Mass: 281.01254
• Monoisotopic Mass: 278.90404237
• SMILES: Br.Br.NCCSC(=N)N
• Canonical SMILES: NCCSC(=N)N.Br.Br
• InChI: InChI=1S/C3H9N3S.2BrH/c4-1-2-7-3(5)6;;/h1-2,4H2,(H3,5,6);2*1H
• InChIKey: XDVMCVGTDUKDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-aminoethyl)sulfanyl]methanimidamide dihydrobromide
• IUPAC Traditional name: (2-aminoethyl)sulfanylmethanimidamide dihydrobromide
• Synonyms: S-(2-Aminoethyl)isothiouronium bromide hydrobromide; 2-(2-Aminoethyl)isothiourea dihydrobromide; 2-AMINOETHYLISOTHISOTHIURONIUM BROMIDE HBR; AET; 2-(2-Aminoethyl)isothiourea dihydrobromide; 2-(2-Aminoethyl)-2-thiopseudourea dihydrobromide; 2-AMINOETHYLISOTHIOURONIUM BROMIDE HYDROBROMIDE

Database IDs

• CAS Number: 56-10-0
• EC Number: 200-257-0
• MDL Number: MFCD00037011
• Beilstein Number: 3911163
• PubChem SID: 24278229; 162088057; 24890975
• PubChem CID: 5940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.9517894
• LogD (pH = 7.4): -4.54283
• Log P: -0.64320874
• Molar Refractivity: 43.1323 cm^3
• Polarizability: 12.735065 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-196 °C(lit.); 194-195

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: UM0175000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 22-36/37/38; R:25
• Safety Statements: 26; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846)

Product Information

• Purity: 99%
• Linear Formula: NH2CH2CH2SC(=NH)NH2 · 2HBr

DETAILS

MP Biomedicals - 02100621

Hydrobromide
Crystalline
Hygroscopic
Protective agent against radiation.

MP Biomedicals - 05209401

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A5879

Biochem/physiol Actions
Inhibits constitutive and inducible NOS.
包装
25, 100 g in poly bottle
Application
2-(2-Aminoethyl)isothiourea dihydrobromide inhibits nitric oxide synthase (NOS).

Sigma Aldrich - A54601

Biochem/physiol Actions
Inhibits constitutive and inducible NOS.
Packaging
25, 100 g in poly bottle
Application
Has radioprotective activity against x-rays.1,2