CAS No.45234-13-7,BOC-CIT-OH Suppliers

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Basic Information

Molecular Structure:
CAS No.:	45234-13-7
Name:	BOC-CIT-OH
Article Data:	5

Formula:	C₁₁H₂₁N₃O₅
Molecular Weight:	275.305
Synonyms:	N-(tert-Butoxycarbonyl)citrulline;Boc-L-citrulline;N-Boc-Cit-OH;
Density:	1.212 g/cm³
Melting Point:	~60 °C
Boiling Point:	483 °C at 760 mmHg
Flash Point:	245.9 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	130.75000
LogP:	1.89490

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Specification

The CAS register number of Boc-L-citrulline is 45234-13-7. It also can be called as N-Boc-Cit-OH and the systematic name about this chemical is N2-(tert-butoxycarbonyl)-N5-carbamoyl-L-ornithine. The molecular formula about this chemical is C₁₁H₂₁N₃O₅and the molecular weight is 275.30.

Physical properties about Boc-L-citrulline are: (1)ACD/LogP: 0.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -3.26; (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: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 79.39Å²; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 67.02 cm³; (15)Molar Volume: 227 cm³; (16)Polarizability: 26.57x10^-24cm³; (17)Surface Tension: 48.3 dyne/cm; (18)Enthalpy of Vaporization: 81.93 kJ/mol; (19)Boiling Point: 483 °C at 760 mmHg; (20)Vapour Pressure: 1.17E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCCNC(=O)N
(2)InChI: InChI=1/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/t7-/m0/s1
(3)InChIKey: CMJCWQISQGNHHI-ZETCQYMHBN
(4)Std. InChI: InChI=1S/C11H21N3O5/c1-11(2,3)19-10(18)14-7(8(15)16)5-4-6-13-9(12)17/h7H,4-6H2,1-3H3,(H,14,18)(H,15,16)(H3,12,13,17)/t7-/m0/s1
(5)Std. InChIKey: CMJCWQISQGNHHI-ZETCQYMHSA-N