4-nitrophenyl 4-carbamimidamidobenzoate hydrochloride

• ChemBase ID: 102658
• Molecular Formular: C14H13ClN4O4
• Molecular Mass: 336.73042
• Monoisotopic Mass: 336.0625326
• SMILES: Cl.NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C14H12N4O4.ClH/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21;/h1-8H,(H4,15,16,17);1H
• InChIKey: PKSBDZOBYIKNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 4-carbamimidamidobenzoate hydrochloride
• IUPAC Traditional name: 4-nitrophenyl 4-carbamimidamidobenzoate hydrochloride
• Synonyms: pNPGB; 4-Nitrophenyl 4-guanidinobenzoate hydrochloride; NPGB; 4-Nitrophenyl 4-guanidinobenzoate hydrochloride; 4-Guanidinobenzoic acid 4-nitrophenylester hydrochloride; p-NITROPHENYL-p'-GUANIDINOBENZOATE HYDROCHLORIDE

Database IDs

• CAS Number: 19135-17-2
• EC Number: 242-831-3
• MDL Number: MFCD00037010
• Beilstein Number: 8024554
• PubChem SID: 162090557; 24897847
• PubChem CID: 2853494

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.35107243
• LogD (pH = 7.4): 1.7789133
• Log P: 2.5486584
• Molar Refractivity: 91.3194 cm^3
• Polarizability: 29.242523 Å^3
• Polar Surface Area: 134.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240°C

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC)

DETAILS

MP Biomedicals - 02102474

Hydrochloride
Excellent titrant for trypsin
Crystalline