5-aminopentanoic acid

• ChemBase ID: 1831
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: NCCCCC(=O)O
• Canonical SMILES: NCCCCC(=O)O
• InChI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
• InChIKey: JJMDCOVWQOJGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopentanoic acid
• IUPAC Traditional name: 5-aminopentanoic acid; 5-aminovaleric acid
• Synonyms: 5-Aminovaleric acid; 5-AMINOVALERIC ACID; delta-AMINOVALERIC ACID; Delta-Amino Valeric Acid; 5-Aminopentanoic Acid; delta-AMINOVALERIC ACID; Homopiperidinic acid; 5-AMINOVALERIC ACID; 5-Aminopentanoic acid; 5-氨基正戊酸; 5-氨基颉草酸; 5-氨基戊酸

Database IDs

• CAS Number: 660-88-8
• EC Number: 211-544-5
• MDL Number: MFCD00008232
• Beilstein Number: 906833
• PubChem SID: 24847525; 46505369; 24846369; 160965286
• PubChem CID: 449593; 138

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6510544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4868147
• LogD (pH = 7.4): -2.4408798
• Log P: -2.441462
• Molar Refractivity: 30.0588 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.37
• LOG S: -1.17
• Solubility (Water): 1.03e+01 g/l

PROPERTIES

Physical Property

• Melting Point: ~160 °C (dec.); 154-160°C; 158-161 °C(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... SLC15A1(6564)

Product Information

• Purity: ≥95.0% (NT); 97%; 98%
• Grade: purum
• Impurities: ~1% water
• Linear Formula: NH2(CH2)4CO2H

DETAILS

MP Biomedicals - 02100637

Crystalline

MP Biomedicals - 05201042

MP Biomedicals Rare Chemical collection

DrugBank - DB02068

Drug information: experimental

Sigma Aldrich - 123188

Packaging
5, 25 g in glass bottle