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| CAS No.: | 78879-20-6 |
|---|---|
| Name: | BOC-TIC-OH |
| Article Data: | 37 |
| Molecular Structure: | |
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| Formula: | C15H19NO4 |
| Molecular Weight: | 277.32 |
| Synonyms: | (3S)-2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;(S)-N-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;2-tert-Butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3(S)-carboxylic acid;N-tert-Butoxycarbonyl-L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; |
| Density: | 1.222 g/cm3 |
| Melting Point: | 125-126.5 °C |
| Boiling Point: | 437.6 °C at 760 mmHg |
| Flash Point: | 218.5 °C |
| Appearance: | white to light beige powder |
| Hazard Symbols: |
 Xi
|
| Safety: | 22-24/25 |
| PSA: | 66.84000 |
| LogP: | 2.37090 |
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Chemistry
Systematic Name: (3S)-2-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Synonyms of (3R)-2-tert-butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CAS NO.78879-20-6): N-Tert-Butyloxycarbonyl-l-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid ; N-T-Butoxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid ; (S)-(+)-N-Boc-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
CAS NO: 78879-20-6
Molecular Formula: C15H19NO4
Molecular Weight: 277.32
Molecular Structure: .png)
H bond acceptors: 5
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 55.84 Å2
Index of Refraction: 1.556
Molar Refractivity: 72.91 cm3
Molar Volume: 226.7 cm3
Surface Tension: 49.4 dyne/cm
Density: 1.222 g/cm3
Flash Point: 218.5 °C
Enthalpy of Vaporization: 73.18 kJ/mol
Boiling Point: 437.6 °C at 760 mmHg
Vapour Pressure: 1.97E-08 mmHg at 25°C
Melting Point: 125-126.5 °C
Storage temp: 2-8°C
Appearance: (3R)-2-tert-Butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CAS NO.78879-20-6) is white to light beige powder.
Product Categories: API intermediates;Amino Acids;a-amino
SMILES: O=C(OC(C)(C)C)N2[C@H](C(=O)O)Cc1c(cccc1)C2
InChI: InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKey: HFPVZPNLMJDJFB-LBPRGKRZBN
Std. InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
Std. InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-N
Safety Profile
Hazard Codes: 
Xi
Safety Statements: 22-24/25
S22: Do not breathe dust.
S24/25: Avoid contact with skin and eyes.
WGK Germany: 3
HazardClass: IRRITANT
Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store (3R)-2-tert-butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CAS NO.78879-20-6) in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4°C/39°F.)