2,2-dimethylpropanimidamide hydrochloride

• ChemBase ID: 18603
• Molecular Formular: C5H13ClN2
• Molecular Mass: 136.62312
• Monoisotopic Mass: 136.07672611
• SMILES: C(=N)(C(C)(C)C)N.Cl
• Canonical SMILES: NC(=N)C(C)(C)C.Cl
• InChI: InChI=1S/C5H12N2.ClH/c1-5(2,3)4(6)7;/h1-3H3,(H3,6,7);1H
• InChIKey: ARDGQYVTLGUJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanimidamide hydrochloride
• IUPAC Traditional name: 2,2-dimethylpropanimidamide hydrochloride
• Synonyms: tert-Butylcarboxamidine hydrochloride; 2,2,2-Trimethylacetamidine hydrochloride; 2,2-Dimethylpropanimidamide hydrochloride; Pivalamidine hydrochloride; 2,2-Dimethylpropanamidine hydrochloride; 2,2-Dimethyl-propionamidine hydrochloride; 2,2-dimethylpropanimidamide hydrochloride; 2,2,2-甲基乙脒盐酸盐

Database IDs

• CAS Number: 18202-73-8
• EC Number: 242-091-1
• MDL Number: MFCD00051988
• Beilstein Number: 3618865
• PubChem SID: 160981910
• PubChem CID: 2781880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5763781
• LogD (pH = 7.4): -1.5760338
• Log P: 0.8390763
• Molar Refractivity: 40.7624 cm^3
• Polarizability: 11.801808 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C; 188-193°C
• Hydrophobicity(logP): 0.013

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%