CAS 7389-87-9|L-HISTIDINE METHYL ESTER DIHYDROCHLORIDE|methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride|methyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochloride|Methyl (2...

General Information

Structure

Molecular Formula

C₇H₁₃Cl₂N₃O₂

Molecular Mass

242.10302

Exact Mass

241.03848203

Charge

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

Canonic Smiles

COC(=O)[C@H](Cc1nc[nH]c1)N.Cl.Cl

Isomeric Smiles

n1c(C[C@@H](C(=O)OC)N)c[nH]c1.Cl.Cl

Calculated Properties

JChem

Acid pKa

13.091594

H Acceptors

H Donor

LogD (pH = 5.5)

-2.6195416

LogD (pH = 7.4)

-1.0021756

Log P

-0.8651375

Molar Refractivity

42.2624

Polarizability

16.839987

Polar Surface Area

81.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

L-HISTIDINE METHYL ESTER DIHYDROCHLORIDEMethyl (2S)-2-amino-3-(1H-imidazol-4-yl)-propanoate dihydrochloridemethyl (2S)-2-amino-3-(1H-imidazol-4-yl)propanoate dihydrochlorideL-Histidine methyl ester dihydrochlorideL-组氨酸甲酯二盐酸盐H-His-Ome 2HClL-组氨酸甲酯二盐酸盐H-His-OMe.2HCl

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00012701

PubChem SID

1609979682489546524877973

PubChem CID

2723645