6-carbamimidamidohexanoic acid

• ChemBase ID: 152773
• Molecular Formular: C7H15N3O2
• Molecular Mass: 173.2129
• Monoisotopic Mass: 173.11642674
• SMILES: C(CCC(=O)O)CCNC(=N)N
• Canonical SMILES: OC(=O)CCCCCNC(=N)N
• InChI: InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)
• InChIKey: NSDYIDKTTPXCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-carbamimidamidohexanoic acid
• IUPAC Traditional name: 6-carbamimidamidohexanoic acid
• Synonyms: 6-Guanidinocaproic acid; 6-Guanidinohexanoic acid; 6-胍基羊油酸; 6-胍基己酸

Database IDs

• CAS Number: 6659-35-4
• EC Number: 229-696-6
• MDL Number: MFCD00127891
• Beilstein Number: 1774244
• PubChem SID: 24879488; 162246916
• PubChem CID: 81176

CALCULATED PROPERTIES

• Acid pKa: 4.4395905
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7412338
• LogD (pH = 7.4): -1.7117608
• Log P: -1.7114795
• Molar Refractivity: 55.3744 cm^3
• Polarizability: 17.19876 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~310 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Linear Formula: NH2C(NH)NH(CH2)5COOH

DETAILS

Sigma Aldrich - 55572

Packaging
1 g in poly tube