2-aminoacetonitrile; sulfuric acid

• ChemBase ID: 107377
• Molecular Formular: C2H6N2O4S
• Molecular Mass: 154.14504
• Monoisotopic Mass: 154.00482768
• SMILES: NCC#N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCC#N
• InChI: InChI=1S/C2H4N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1,3H2;(H2,1,2,3,4)
• InChIKey: GTGIXCPOLMWQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoacetonitrile; sulfuric acid
• IUPAC Traditional name: aminoacetonitrile; sulfuric acid
• Synonyms: AMINOACETONITRILE HYDROGEN SULFATE; Aminoacetonitrile bisulfate; Cyanomethylamine monosulfate; Glycinonitrile bisulfate; Glycinonitrile hydrogensulfate; Aminoacetonitrile hydrogensulfate; 2-Aminoacetonitrile sulfate; 2-aminoacetonitrile; sulfuric acid; 氨基乙腈 硫酸氢盐; 氨基乙腈硫酸氢盐; 甘氨酸腈 硫酸氢盐; 氨基乙腈 硫酸氢盐

Database IDs

• CAS Number: 151-63-3
• EC Number: 205-794-4
• MDL Number: MFCD00012851
• Beilstein Number: 3916093
• PubChem SID: 24856920; 162093448
• PubChem CID: 196971

CALCULATED PROPERTIES

• Acid pKa: -3.034349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 13.7708 cm^3
• Polarizability: 6.279968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °C(lit.); 159 - 161°C
• Hydrophobicity(logP): 0.0

Safety Information

• RTECS: AL7800000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:22
• Safety Statements: 26-36; S:36/37/39
• 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: 95%; 95+%; 97%
• Linear Formula: NH2CH2CN · H2SO4

DETAILS

MP Biomedicals - 05203480

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 279994

包装
5 g in glass bottle