methyl 6-aminohexanoate hydrochloride

• ChemBase ID: 70961
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CCCCCN)OC.Cl
• Canonical SMILES: NCCCCCC(=O)OC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-10-7(9)5-3-2-4-6-8;/h2-6,8H2,1H3;1H
• InChIKey: YSLDOTFAFZJPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-aminohexanoate hydrochloride
• IUPAC Traditional name: methyl 6-aminohexanoate hydrochloride
• Synonyms: Methyl 6-aminocappoate hydrochloride; methyl 6-aminohexanoate hydrochloride; Methyl 6-aminocapte hydrochloride; Methyl 6-aminocaproate hydrochloride; Methyl 6-aminohexanoate hydrochloride; Methyl 6-aminocaproate 盐酸盐; 6-氨基己酸甲酯 盐酸盐

Database IDs

• CAS Number: 1926-80-3
• MDL Number: MFCD00035455
• Beilstein Number: 3687692
• PubChem SID: 24846044; 162036669
• PubChem CID: 11499324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6107583
• LogD (pH = 7.4): -2.190978
• Log P: 0.41322976
• Molar Refractivity: 39.4289 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-124 °C; 88 - 90°C
• Hydrophobicity(logP): 0.411

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 95%; 95+%; 97%
• Salt Data: HCl
• Linear Formula: NH2(CH2)5COOCH3 · HCl