1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 30593
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(nn(c1)C)C)C(N)C
• Canonical SMILES: Cn1cc(c(n1)C)C(N)C
• InChI: InChI=1S/C7H13N3/c1-5(8)7-4-10(3)9-6(7)2/h4-5H,8H2,1-3H3
• InChIKey: ZHCIXQMRFVTGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1,3-dimethylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanamine; 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-amine; 1-(1,3-Dimethyl-1H-pyrazol-4-yl)-ethylamine

Database IDs

• CAS Number: 911788-36-8
• MDL Number: MFCD03422567
• PubChem SID: 160993900
• PubChem CID: 6483877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8911083
• LogD (pH = 7.4): -1.8073068
• Log P: 0.074819505
• Molar Refractivity: 52.4451 cm^3
• Polarizability: 15.861401 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.263

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%