(2S)-2-amino-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide hydrochloride

• ChemBase ID: 132287
• Molecular Formular: C16H22ClN5O
• Molecular Mass: 335.83178
• Monoisotopic Mass: 335.15128803
• SMILES: c1ccc2cc(ccc2c1)NC(=O)[C@H](CCCNC(=N)N)N.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)N.Cl
• InChI: InChI=1S/C16H21N5O.ClH/c17-14(6-3-9-20-16(18)19)15(22)21-13-8-7-11-4-1-2-5-12(11)10-13;/h1-2,4-5,7-8,10,14H,3,6,9,17H2,(H,21,22)(H4,18,19,20);1H/t14-;/m0./s1
• InChIKey: WEVOXPYVEJEKIT-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide hydrochloride
• IUPAC Traditional name: (2S)-2-amino-5-carbamimidamido-N-(naphthalen-2-yl)pentanamide hydrochloride
• Synonyms: L-Arginine β-naphthylamide hydrochloride

Database IDs

• CAS Number: 18905-73-2
• EC Number: 242-654-1
• MDL Number: MFCD00051283
• PubChem SID: 162226564; 24891096
• PubChem CID: 16218947

CALCULATED PROPERTIES

• Acid pKa: 13.269414
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.792535
• LogD (pH = 7.4): -2.0975885
• Log P: 0.70164025
• Molar Refractivity: 98.6506 cm^3
• Polarizability: 34.61507 Å^3
• Polar Surface Area: 117.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C