Chemical Properties of Histamine (CAS 51-45-6)

InChI

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

InChI Key

NTYJJOPFIAHURM-UHFFFAOYSA-N

Formula

C5H9N3

SMILES

NCCc1cnc[nH]1

Molecular Weight¹

111.15

CAS

51-45-6

Other Names

• 1H-Imidazole-4-ethanamine
• «beta»-Imidazolyl-4-ethylamine
• Eramin
• Ergamine
• Ergotidine
• Imidazole-4-ethylamine
• 2-(4-Imidazolyl)ethylamine
• 5-Imidazoleethylamine
• Ethylamine, 2-imidazol-4-yl-
• Free histamine
• Imidazole, 4-(2-aminoethyl)-
• Theramine
• 4-(2-Aminoethyl)-1H-imidazole
• «beta»-Aminoethylglyoxaline
• «beta»-Aminoethylimidazole
• NSC 33792
• 2-imidazol-4-ylethylamine

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	999.80	kJ/mol	NIST
BasG	961.90	kJ/mol	NIST
log10WS	-0.69		Crippen Calculated Property
logPoct/wat	-0.571		Crippen Calculated Property
McVol	91.790	ml/mol	McGowan Calculated Property
Inp	[1497.00; 1500.00]
Inp	1500.00		NIST
Inp	1497.00		NIST
Inp	1497.00		NIST
Inp	1500.00		NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Histamine.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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