methyl 5-amino-4-oxopentanoate hydrochloride

• ChemBase ID: 78467
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: NCC(=O)CCC(=O)OC.Cl
• Canonical SMILES: NCC(=O)CCC(=O)OC.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H
• InChIKey: UJYSYPVQHFNBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-oxopentanoate hydrochloride
• IUPAC Traditional name: methyl aminolevulinate hydrochloride
• Synonyms: 5-Amino-4-oxopentanoic acid methyl ester; Methyl δ-aminolevulinate hydrochloride; 5-Aminolevulinic acid methylester hydrochloride; Methyl 5-amino-4-oxopentanoate hydrochloride; 5-Aminolevulinic acid methyl ester; δ-AMINOLEVULINIC ACID METHYL ESTER; 5-氨基-4-氧代戊酸甲酯; 5-氨基乙酰丙酸甲酯; 5-氨基酮戊酸甲酯 盐酸盐

Database IDs

• CAS Number: 79416-27-6
• EC Number: 279-151-1
• MDL Number: MFCD00012868
• PubChem SID: 162043234; 24890995
• PubChem CID: 157921

CALCULATED PROPERTIES

• Acid pKa: 16.117233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1040556
• LogD (pH = 7.4): -1.416226
• Log P: -0.8470932
• Molar Refractivity: 35.2169 cm^3
• Polarizability: 14.204587 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant/Hygroscopic/Light Sensitive/Keep Cold under -15C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (TLC); 95%
• Empirical Formula (Hill Notation): C6H11NO3 · HCl

DETAILS

MP Biomedicals - 02154748

(5-Aminolevulinic acid methyl ester) Hydrochloride

Sigma Aldrich - A5575

Biochem/physiol Actions
Methyl δ-aminolevulinate (methyl-ALA, MAL) and 5-Aminolevulinic acid (5-ALA) are commonly used in photosentizer reagents for photodynamic therapy to treat conditions such as Acne vulgaris and hypertrophic scarring.