methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride

• ChemBase ID: 34661
• Molecular Formular: C7H13Cl2N3O2
• Molecular Mass: 242.10302
• Monoisotopic Mass: 241.03848203
• SMILES: n1c(C[C@@H](C(=O)OC)N)c[nH]c1.Cl.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1nc[nH]c1)N.Cl.Cl
• InChI: InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/m0../s1
• InChIKey: DWAYENIPKPKKMV-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride
• Synonyms: Methyl (2S)-2-amino-3-(1H-imidazol-4-yl)-propanoate dihydrochloride; L-HISTIDINE METHYL ESTER DIHYDROCHLORIDE; methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride; H-His-OMe.2HCl; H-His-Ome 2HCl; L-Histidine methyl ester dihydrochloride; L-组氨酸甲酯二盐酸盐; L-组氨酸甲酯 二盐酸盐

Database IDs

• CAS Number: 7389-87-9
• EC Number: 230-973-9
• MDL Number: MFCD00012701
• Beilstein Number: 3572009; 3572010
• PubChem SID: 24895465; 24877973; 160997968
• PubChem CID: 2723645

CALCULATED PROPERTIES

• Acid pKa: 13.091594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6195416
• LogD (pH = 7.4): -1.0021756
• Log P: -0.8651375
• Molar Refractivity: 42.2624 cm^3
• Polarizability: 16.839987 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~200 °C (dec.); 190-200°C; 198°C dec.; 207 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +10±1°, c = 2% in H2O; [α]20/D +9.0°, c = 2 in H2O; +10 (c=2 in water)
• Hydrophobicity(logP): -1.422

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; ≥99.0% (AT); 95%; 97%; 98%; 98+%
• Grade: puriss.
• Empirical Formula (Hill Notation): C7H11N3O2 · 2HCl

DETAILS

MP Biomedicals - 02101960

Dihydrochloride
Crystalline
Purity: 99+%

Sigma Aldrich - H15403

Packaging
25, 100 g in poly bottle