(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride

• ChemBase ID: 152333
• Molecular Formular: C8H15ClN4O4
• Molecular Mass: 266.6821
• Monoisotopic Mass: 266.07818266
• SMILES: c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CN.O.Cl
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)Cc1c[nH]cn1.O.Cl
• InChI: InChI=1S/C8H12N4O3.ClH.H2O/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5;;/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15);1H;1H2/t6-;;/m0../s1
• InChIKey: VGVLXWZHJBRECR-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanoic acid hydrate hydrochloride
• Synonyms: Glycyl-L-histidine hydrochloride hydrate; Gly-His hydrochloride hydrate; 甘氨酰-L-组氨酸 盐酸盐 水合物; Gly-His 盐酸盐 水合物

Database IDs

• CAS Number: 3486-76-8
• MDL Number: MFCD00167964
• Beilstein Number: 3743779
• PubChem SID: 162246478; 24873352
• PubChem CID: 49864391

CALCULATED PROPERTIES

• Acid pKa: 3.2648993
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.1203017
• LogD (pH = 7.4): -4.4054747
• Log P: -4.43352
• Molar Refractivity: 50.2968 cm^3
• Polarizability: 19.72883 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +31.5±1.0°, c = 2% in H2O (dry matter)

Safety Information

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

Product Information

• Purity: ≥99.0% (calc. based on dry substance, AT)
• Impurities: ~1 mol water
• Empirical Formula (Hill Notation): C8H12N4O3 · HCl · xH2O

DETAILS

Sigma Aldrich - 50280

Packaging
1 g in glass bottle