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BOC-D-DAP-OH

BOC-D-DAP-OH structure

CAS No:
76387-70-7
Formula:
C8H16N2O4
Chemical Name:
BOC-D-DAP-OH
Synonyms:
BOC-D-2,3-DIAMINOPROPIONIC ACID;BOC-D-ALPHA,BETA-DIAMINOPROPIONIC ACID;BOC-D-DAP-OH;BOC-D-DAPA-OH;N-ALPHA-BOC-D-2,3-DIAMINOPROPIONIC ACID;N-ALPHA-BOC-D-DIAMINOPROPIONIC ACID;N-ALPHA-BOC-(R)-2,3-DIAMINOPROPIONIC ACID;N-ALPHA-TERT-BUTYLOXYCARBONYL-D-2,3-DIAMINOPROPIONIC ACID
Categories:
Pharmaceutical Intermediates > Antineoplastics

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Description

White to off-white powder

BOC-D-DAP-OH Basic Attributes

Molecular Weight：

204.22

Exact Mass：

204.111008

EC Number：

1533716-785-6

DSSTox ID：

DTXSID80427317

HScode：

29225090

Characteristics

PSA：

102

XLogP3：

-2.7

Density：

1.2±0.1 g/cm3

Melting Point：

200-203℃

Boiling Point：

364.4ºC at 760 mmHg

Flash Point：

174.2±26.5 °C

Refractive Index：

1.489

Storage Conditions：

Store at RT.

Safety Information

Hazard category：

IRRITANT

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

BOC-D-DAP-OH Use and Manufacturing

N-Boc-L-asparagine (13; 3.48 g, 15 mmol) and PIDA (5.81 g, 18 mmol)were dissolved in a mixture of EtOAc, MeCN, and H2O (2:2:1, 62.5 mL)and stirred at 16 °C for 30 min. Afterwards, the reaction mixture wasallowed to warm up to r.t. and stirred for 4 h whereupon a precipitatewas formed, which was collected by filtration and dried; yield: 2.02 g(66percent, 9.89 mmol); colorless solid; mp 211–213 °C (Lit.25 mp 216 °C).1H NMR (500 MHz, DMSO-d6): δ = 1.40 [s, 9 H, C(CH3)3], 2.76 (dd, 3J = 9.2 Hz, 2J = 11.8 Hz, 1 H, CH2), 3.06 (dd, 3J = 5.1 Hz, 2J = 11.8 Hz, 1H, CH2), 3.65–3.69 (m, 1 H, COCH), 6.08 (s, 1 H, OCONH). Protons ofCO2H and the NH2 group were not detected.13C NMR (125 MHz, DMSO-d6): δ = 28.3, 40.8, 51.1, 78.2, 155.2, 171.2.LC-MS (ESI): 100percent purity; m/z = 205.19 ([M + H]+), 203.09 ([M – H]–).HRMS (ESI+): m/z calcd for C8H16N2O4 ([M + H]+): 205.1183; found:205.1177.N-tert-butoxycarbonyl-L-asparagine, from step 1 of Example G. 5 or commercially available, (8 g, 0.034 mol, leq. ) was suspended in ethyl acetate (72 ml), acetonitrile (72ml) and water (36ml), and IODOBENZENEDIACETATE (13, 3 g, 0. 041 mol, 1, 2 eq. ) was added at 5°C. The mixture was stirred at 10°-25°C for 3-4h, then a white solid came off.. The solid was filtered, washed with diethyl ether and dried under vacuum to give a white powder. Yield 57percent. 4g. Analytical data: m. p. 210°C-211°C. Silica gel (dicloromethane/methanol/acetic acid 5/3/1) RF 0, 5. H NMR (DMSO-d6) 4.15 (1H, t); 3.15 (2H, M) ; 1.45 (9H, s);N-tert-butoxycarbonyl-L-asparagine, from step 1 of Example G.5 or commercially available, (8 g, 0.034 mol. 1 eq.) was suspended in ethyl acetate (72 ml), acetonitrile (72 ml) and water (36 ml), and iodobenzenediacetate (13.3 g, 0.041 mol. 1.2 eq.) was added at 5° C.

Computed Properties

Molecular Weight:204.22
XLogP3:-2.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:204.11100700
Monoisotopic Mass:204.11100700
Topological Polar Surface Area:102
Heavy Atom Count:14
Complexity:222
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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