CAS 149376-70-5 2-Amino-6-chloro-9H-purine-9-acetic acid (HCID 4192833)

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Basic information

CAS: 149376-70-5
Standard SMILES: Nc1nc(Cl)c2ncn(CC(=O)O)c2n1
InChIKey: LRZBBTTUKFVUMZ-UHFFFAOYSA-N
Molecular formula: C7H6ClN5O2
Average molar mass: 227.61 g/mol
Monoisotopic mass: 227.02100211

Names & identifiers

Preferred name: 2-Amino-6-chloro-9H-purine-9-acetic acid
IUPAC: 2-(2-amino-6-chloropurin-9-yl)acetic acid
English name: 2-Amino-6-chloro-9H-purine-9-acetic acid
Molecular formula: C7H6ClN5O2
Molecular weight: 227.61

Names & synonyms

149376-70-52-Amino-6-chloro-9H-purine-9-acetic acidDTXSID60400628RefChem:255807DTXCID60351484623-716-02-(2-amino-6-chloro-9H-purin-9-yl)acetic acid2-(2-amino-6-chloropurin-9-yl)acetic acid9H-Purine-9-acetic acid, 2-amino-6-chloro-MFCD013213502-Amino-6-Chloro-9-Carboxymethylpurine2-(2-amino-6-chloro-purin-9-yl)acetic Acid

Show more names

TIMTEC-BB SBB003303(2-amino-6-chloropurin-9-yl)acetic acid2-Amino-6-chloro-9H-purine-9-acetic acid 97%

SCHEMBL2153079CHEMBL2347308SBB003303AKOS024285766AS-65453ST086631CS-0337144(2-Amino-6-chloro-9H-purin-9-yl)acetic acid

Database identifiers

CAS: 149376-70-5
PubChem CID: 4192833
DTXSID: DTXSID60400628
ChEMBL: CHEMBL2347308
EC Number: 623-716-0

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 107 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 266

Physicochemical properties

Melting point: 300 °C · >300 °C (lit.)
Boiling point: 609.4 · 609.4±65.0 °C(Predicted)
Density: 1.99 · 1.99±0.1 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, protect from light
pka: 3.39 · 3.39±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H6ClN5O2/c8-5-4-6(12-7(9)11-5)13(2-10-4)1-3(14)15/h2H,1H2,(H,14,15)(H2,9,11,12)
InChIKey: LRZBBTTUKFVUMZ-UHFFFAOYSA-N
SMILES: N1C2C(=NC(N)=NC=2Cl)N(CC(O)=O)C=1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-Amino-6-chloro-9H-purine-9-acetic acid may be used as starting material in the synthesis of:6-decyloxy substituted purine intermediates6-decylthio substituted purine intermediates6-decyloxy or 6-decylthio-9-phenylalanine/serine or alanine-substituted purine derivatives2,6-diaminopurine monomer

General Description2-Amino-6-chloro-9H-purine-9-acetic acid is a purine derivative.