6-amino-2-(2-aminopropanamido)hexanoic acid hydrochloride

• ChemBase ID: 134053
• Molecular Formular: C9H20ClN3O3
• Molecular Mass: 253.7264
• Monoisotopic Mass: 253.1193192
• SMILES: CC(C(=O)NC(CCCCN)C(=O)O)N.Cl
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)C(N)C.Cl
• InChI: InChI=1S/C9H19N3O3.ClH/c1-6(11)8(13)12-7(9(14)15)4-2-3-5-10;/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15);1H
• InChIKey: JWNUXAHYKKBLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2-aminopropanamido)hexanoic acid hydrochloride
• IUPAC Traditional name: 6-amino-2-(2-aminopropanamido)hexanoic acid hydrochloride
• Synonyms: Ala-Lys hydrochloride

Database IDs

• CAS Number: 68973-27-3
• MDL Number: MFCD00058293
• PubChem SID: 24890611; 162228330
• PubChem CID: 16218865

CALCULATED PROPERTIES

• Acid pKa: 3.8590922
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.1684356
• LogD (pH = 7.4): -4.5311093
• Log P: -3.622956
• Molar Refractivity: 55.1069 cm^3
• Polarizability: 22.132362 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-20/21/22-36/37/38
• Safety Statements: 53-22-26-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313
• 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