CAS No.65391-42-6,BESTATIN HYDROCHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	65391-42-6
Name:	BESTATIN HYDROCHLORIDE
Article Data:	7
Cas Database

Formula:	C₁₆H₂₅ClN₂O₄
Molecular Weight:	344.838
Synonyms:	L-Leucine,N-(3-amino-2-hydroxy-1-oxo-4-phenylbutyl)-, monohydrochloride, [S-(R,S)]-;L-Leucine, N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-,monohydrochloride (9CI);(-)-Bestatin hydrochloride;Bestatin hydrochloride;
Melting Point:	216-218 °C
Boiling Point:	604.7 °C at 760 mmHg
Flash Point:	319.5 °C
Solubility:	H₂O: 25 mg/mL
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	22-24/25-36-26
PSA:	112.65000
LogP:	2.42600

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Specification

The IUPAC name of L-Leucine,N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, hydrochloride (1:1) is (2R,4S,5R)-2,5-diamino-4-hydroxy-2-(2-methylpropyl)-3-oxo-6-phenylhexanoic acid hydrochloride. With the CAS registry number 65391-42-6, it is also named as Bestatin hydrochloride. It should be sealed in cool and dry place at -20 . In addition, its molecular formula is C₁₆H₂₅ClN₂O₄ and its molecular weight is 344.83.

The other characteristics of L-Leucine,N-[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]-, hydrochloride (1:1) can be summarized as: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 6; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 10; (6)Rotatable Bond Count: 8; (7)Tautomer Count: 6; (8)Exact Mass: 344.150285; (9)MonoIsotopic Mass: 344.150285; (10)Topological Polar Surface Area: 127; (11)Heavy Atom Count: 23; (12)Complexity: 394; (13)Polar Surface Area: 59.08 Å²; (14)Flash Point: 319.5 °C; (15)Melting Point:216-218 °C; (16)Solubility: H₂O: 25 mg/mL; (17)Enthalpy of Vaporization: 94.54 kJ/mol; (18)Boiling Point: 604.7 °C at 760 mmHg; (19)Vapour Pressure: 1.8E-15 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. Please do not breathe dust. And you should avoid contact with skin and eyes. Moreover, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Additionally, you should wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(O)[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)CC(C)C
(2)InChI: InChI=1/C16H24N2O4.ClH/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);1H/t12-,13+,14+;/m1./s1
(3)InChIKey: XGDFITZJGKUSDK-UDYGKFQRBS
(4)Std. InChI: InChI=1S/C16H24N2O4.ClH/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);1H/t12-,13+,14+;/m1./s1
(5)Std. InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N