2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid; butan-1-amine

• ChemBase ID: 157302
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: CCCCN.c1cc(ccc1/C=C(/C#N)\C(=O)O)O
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)O)/C(=O)O.CCCCN
• InChI: InChI=1S/C10H7NO3.C4H11N/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-2-3-4-5/h1-5,12H,(H,13,14);2-5H2,1H3
• InChIKey: GIVMWZSXFUHWOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid; butan-1-amine
• IUPAC Traditional name: butylamine; α-cyano-4-hydroxycinnamic acid
• Synonyms: α-Cyano-4-hydroxycinnamic acid butylamine salt; α-氰基-4-羟基肉桂酸 丁铵盐

Database IDs

• CAS Number: 355011-53-9
• MDL Number: MFCD06201010
• PubChem SID: 162251439; 24885160
• PubChem CID: 71312445

CALCULATED PROPERTIES

• Acid pKa: 2.3885844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3273188
• LogD (pH = 7.4): -1.9034323
• Log P: 1.6443796
• Molar Refractivity: 50.0944 cm^3
• Polarizability: 18.514715 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~170 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: matrix substance for MALDI-MS
• Suitability: in accordance for UV test
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤5 mg/kg; Cd: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: peptides; polymers
• Empirical Formula (Hill Notation): C10H7NO3 · C4H11N

DETAILS

Sigma Aldrich - 67336

Other Notes
Matrix substance for MALDI-MS1