Histidine,hydrochloride, hydrate (1:1:1) (123333-71-1)

The DL-Histidine monohydrochloride monohydrate, with the CAS registry number 123333-71-1, has the systematic name of histidine hydrochloride hydrate. And the molecular formula of the chemical is C₆H₉N₃O₂^.HCl^.H₂O.

The characteristics of this chemical are as followings: (1)ACD/LogP: -1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.54; (4)ACD/LogD (pH 7.4): -3.82; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.36 Å²; (13)Flash Point: 231.3 °C; (14)Enthalpy of Vaporization: 75.79 kJ/mol; (15)Boiling Point: 458.9 °C at 760 mmHg; (16)Vapour Pressure: 3.25E-09 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Avoid contact with skin and eyes; Wear suitable protective clothing and gloves; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O=C(O)C(N)Cc1cncn1.O
(2)InChI: InChI=1/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2
(3)InChIKey: CMXXUDSWGMGYLZ-UHFFFAOYAK