4-[(N-Boc)aminomethyl]aniline - CAS 94838-55-8
Catalog: |
BB041560 |
Product Name: |
4-[(N-Boc)aminomethyl]aniline |
CAS: |
94838-55-8 |
Synonyms: |
tert-butyl N-[(4-aminophenyl)methyl]carbamate |
IUPAC Name: | tert-butyl N-[(4-aminophenyl)methyl]carbamate |
Description: | An aniline derivative used in the preparation of various organic synthase inhibitors and other bio-active compounds. |
Molecular Weight: | 222.28 |
Molecular Formula: | C12H18N2O2 |
Canonical SMILES: | CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N |
InChI: | InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8,13H2,1-3H3,(H,14,15) |
InChI Key: | UXWQXBSQQHAGMG-UHFFFAOYSA-N |
Boiling Point: | 382.3 °C at 760 mmHg |
Melting Point: | 75-78 °C (lit.) |
Purity: | 95 % |
Density: | 1.095 g/cm3 |
Appearance: | Solid |
Storage: | Store at 0-5 °C |
MDL: | MFCD03001716 |
LogP: | 3.26560 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021175200-A1 | Ferroptosis inhibitorsâ€"diarylamine para-acetamides | 20200302 |
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Complexity: | 228 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.136827821 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.136827821 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 64.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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Amines and Anilines
Nitrogen Compounds
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