rel-(1R,2R)-2-Methylcyclopropanecarboxylic acid

HCID 6995705

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Basic information

CAS: 10487-86-2
Standard SMILES: C[C@@H]1C[C@H]1C(=O)O
InChIKey: AYEGPMGNMOIHDL-QWWZWVQMSA-N
Molecular formula: C5H8O2
Average molar mass: 100.12 g/mol
Monoisotopic mass: 100.0524295

Names & identifiers

Preferred name: rel-(1R,2R)-2-Methylcyclopropanecarboxylic acid
IUPAC: trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
English name: (1R,2R)-2-Methylcyclopropane-1-carboxylic acid
Molecular formula: C5H8O2
Molecular weight: 100.12

Names & synonyms

10487-86-2trans-2-Methylcyclopropanecarboxylic acidDTXSID901242652rel-(1R,2R)-2-Methylcyclopropanecarboxylic acid(1R,2R)-2-methylcyclopropane-1-carboxylic acid >99% e.e.RefChem:879081DTXCID301673532228-266-5801-601-8EINECS 228-266-5(1R,2R)-2-methylcyclopropane-1-carboxylic acid6202-94-4

Show more names

(1 R,2R)-2-methylcyclopropanecartx)xylic acid(1R,2R)-2-Methylcyclopropane-1-carboxylicacid>97%(1R,2R)-2-methylcyclopropanecarboxylic acid - [M81205]

(1R,2R)-2-methylcyclopropanecarboxylic acid(1R,2R)-rel-2-Methylcyclopropanecarboxylic acidMFCD19228131trans-Methylcyclopropanecarboxylic AcidCyclopropanecarboxylic acid, 2-methyl-, (1R,2R)-SS-4627trans-2-methylcyclopropane carboxylic acid(1R,2R)-2-methylcyclopropanecarboxylicacid

Database identifiers

CAS: 10487-86-2、6202-94-4
PubChem CID: 6995705
DTXSID: DTXSID901242652
EC Number: 228-266-5、801-601-8
Nikkaji: J215.847G

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 98.3

Physicochemical properties

Boiling point: 191.2 · 191.2±0.0 °C(Predicted)
Density: 1.171 · 1.171±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.88 · 4.88±0.11(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501
HS Code: 2902900000 · 2902900000

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Safety data

hs_code: 2902900000
Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501

Chemistry & industry

Applications · 1 item

Uses(1R,2R)-2-Methylcyclopropanecarboxylic Acid, is an intermediate used for the synthesis of (1R,2R)-trans-1-(Chloromethyl)-2-methylcyclopropane (C369820). It can also be used for the preparation of Luzopeptin A-C and Quinoxapeptin A-C, acting as potent inhibitors of HIV-1 reverse transcriptase.